2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde

C63H69N3O27 — CID 158662731

IUPAC2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde
SMILESCC(=O)Oc1c(C=O)ccc([N+](=O)[O-])c1OC(C)C.CC(=O)Oc1c(C=O)ccc([N+](=O)[O-])c1OC(C)C.CC(=O)Oc1c(C=O)cccc1OC(C)C.CC(C)Oc1c([N+](=O)[O-])ccc(C=O)c1O.CC(C)Oc1cccc(C=O)c1O.O=Cc1cccc(O)c1O
InChIInChI=1S/2C12H13NO6.C12H14O4.C10H11NO5.C10H12O3.C7H6O3/c2*1-7(2)18-12-10(13(16)17)5-4-9(6-14)11(12)19-8(3)15;1-8(2)15-11-6-4-5-10(7-13)12(11)16-9(3)14;1-6(2)16-10-8(11(14)15)4-3-7(5-12)9(10)13;1-7(2)13-9-5-3-4-8(6-11)10(9)12;8-4-5-2-1-3-6(9)7(5)10/h2*4-7H,1-3H3;4-8H,1-3H3;3-6,13H,1-2H3;3-7,12H,1-2H3;1-4,9-10H
InChIKeyICYPCQBSRDUYEL-UHFFFAOYSA-N
MW1300.24 g/mol
LogP11.25
Rot. Bonds22

About 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde

2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde (PubChem CID 158662731) has the molecular formula C63H69N3O27 and a molecular weight of 1300.24 g/mol. Its IUPAC name is 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde
PubChem CID158662731
Molecular FormulaC63H69N3O27
Molecular Weight1300.24 g/mol
Exact Mass1299.41
IUPAC Name2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde
SMILESCC(=O)Oc1c(C=O)ccc([N+](=O)[O-])c1OC(C)C.CC(=O)Oc1c(C=O)ccc([N+](=O)[O-])c1OC(C)C.CC(=O)Oc1c(C=O)cccc1OC(C)C.CC(C)Oc1c([N+](=O)[O-])ccc(C=O)c1O.CC(C)Oc1cccc(C=O)c1O.O=Cc1cccc(O)c1O
InChIInChI=1S/2C12H13NO6.C12H14O4.C10H11NO5.C10H12O3.C7H6O3/c2*1-7(2)18-12-10(13(16)17)5-4-9(6-14)11(12)19-8(3)15;1-8(2)15-11-6-4-5-10(7-13)12(11)16-9(3)14;1-6(2)16-10-8(11(14)15)4-3-7(5-12)9(10)13;1-7(2)13-9-5-3-4-8(6-11)10(9)12;8-4-5-2-1-3-6(9)7(5)10/h2*4-7H,1-3H3;4-8H,1-3H3;3-6,13H,1-2H3;3-7,12H,1-2H3;1-4,9-10H
InChIKeyICYPCQBSRDUYEL-UHFFFAOYSA-N
XLogP11.25
TPSA437.81 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.24
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde with MolForge

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Related Compounds

[2,3-di(propan-2-yloxy)phenyl] acetate
CID 19833391
2,3-dihydroxybenzaldehyde
CID 159243971
propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231
6-chloro-2-hydroxy-3-nitrobenzenesulfonamide;(3-chloro-6-nitro-2-sulfamoylphenyl) acetate
CID 162221049
2-(3-oxobutan-2-yloxy)benzaldehyde
CID 23468859
2,3-di(propan-2-yloxy)benzaldehyde;pyridine-3-carboxamide
CID 160987960
3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 67441963
(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
CID 802015
2-(2-fluoro-6-nitrophenoxy)benzaldehyde
CID 104831883
(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
2-hydroxy-3-methoxybenzaldehyde
CID 8991
(2-ethyl-6-formylphenyl) acetate
CID 156902957

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde?
The IUPAC name of 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde (CID 158662731) is 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde?
The canonical SMILES for 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde is CC(=O)Oc1c(C=O)ccc([N+](=O)[O-])c1OC(C)C.CC(=O)Oc1c(C=O)ccc([N+](=O)[O-])c1OC(C)C.CC(=O)Oc1c(C=O)cccc1OC(C)C.CC(C)Oc1c([N+](=O)[O-])ccc(C=O)c1O.CC(C)Oc1cccc(C=O)c1O.O=Cc1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde?
The InChIKey is ICYPCQBSRDUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13NO6.C12H14O4.C10H11NO5.C10H12O3.C7H6O3/c2*1-7(2)18-12-10(13(16)17)5-4-9(6-14)11(12)19-8(3)15;1-8(2)15-11-6-4-5-10(7-13)12(11)16-9(3)14;1-6(2)16-10-8(11(14)15)4-3-7(5-12)9(10)13;1-7(2)13-9-5-3-4-8(6-11)10(9)12;8-4-5-2-1-3-6(9)7(5)10/h2*4-7H,1-3H3;4-8H,1-3H3;3-6,13H,1-2H3;3-7,12H,1-2H3;1-4,9-10H.
What are the key properties of 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde?
2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde has a molecular weight of 1300.24 g/mol, XLogP of 11.25, 22 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybenzaldehyde;bis((6-formyl-3-nitro-2-propan-2-yloxyphenyl) acetate);(2-formyl-6-propan-2-yloxyphenyl) acetate;2-hydroxy-4-nitro-3-propan-2-yloxybenzaldehyde;2-hydroxy-3-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 158662731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).