(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate

C18H13NO6 — CID 7917022

IUPAC(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C18H13NO6/c1-10-9-16(20)25-17-11(2)15(8-7-14(10)17)24-18(21)12-3-5-13(6-4-12)19(22)23/h3-9H,1-2H3
InChIKeyWUQIWGNLVRXDMP-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.54
Rot. Bonds3

About (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate

(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate (PubChem CID 7917022) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
PubChem CID7917022
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIInChI=1S/C18H13NO6/c1-10-9-16(20)25-17-11(2)15(8-7-14(10)17)24-18(21)12-3-5-13(6-4-12)19(22)23/h3-9H,1-2H3
InChIKeyWUQIWGNLVRXDMP-UHFFFAOYSA-N
XLogP3.54
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4,8-dimethyl-2-oxochromen-7-yl) 3-cyanobenzoate
CID 7917008
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 8563514
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
CID 7345773
[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chloro-3-nitrobenzoate
CID 2311362
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943
(4,8-dimethyl-2-oxochromen-7-yl) 2-(4-propanoylphenoxy)acetate
CID 7917092
2-(8-formyl-4-methyl-2-oxochromen-7-yl)oxy-5-nitrobenzoic acid
CID 89326110
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(4,8-dimethyl-2-oxochromen-7-yl) dihydrogen phosphate
CID 56839646

Frequently Asked Questions

What is the IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate?
The IUPAC name of (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate (CID 7917022) is (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate.
What is the SMILES notation for (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate?
The canonical SMILES for (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate is Cc1cc(=O)oc2c(C)c(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc12.
What is the InChIKey of (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate?
The InChIKey is WUQIWGNLVRXDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-10-9-16(20)25-17-11(2)15(8-7-14(10)17)24-18(21)12-3-5-13(6-4-12)19(22)23/h3-9H,1-2H3.
What are the key properties of (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate?
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate has a molecular weight of 339.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate is sourced from PubChem (CID 7917022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).