(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate

C11H9NO6 — CID 163198830

IUPAC(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C11H9NO6/c1-2-10(14)18-6-8-4-9(12(16)17)3-7(5-13)11(8)15/h2-5,15H,1,6H2
InChIKeyYCFDYZYLTJGILP-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.34
Rot. Bonds5

About (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate

(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate (PubChem CID 163198830) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate
PubChem CID163198830
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C11H9NO6/c1-2-10(14)18-6-8-4-9(12(16)17)3-7(5-13)11(8)15/h2-5,15H,1,6H2
InChIKeyYCFDYZYLTJGILP-UHFFFAOYSA-N
XLogP1.34
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
CID 4539189
3-formyl-2-hydroxy-5-nitrobenzoic acid
CID 23423382
3-(2,3,5-trinitrophenyl)propyl prop-2-enoate
CID 88708333
3-(4-aminobut-1-enyl)-2-hydroxy-5-nitrobenzaldehyde
CID 170487790
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
3-hydroxy-5-nitrobenzaldehyde
CID 10580244
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567
2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
CID 171023169
3-formyl-2-methoxy-5-nitrobenzamide
CID 171022744

Frequently Asked Questions

What is the IUPAC name of (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate?
The IUPAC name of (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate (CID 163198830) is (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate.
What is the SMILES notation for (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate?
The canonical SMILES for (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate is C=CC(=O)OCc1cc([N+](=O)[O-])cc(C=O)c1O.
What is the InChIKey of (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate?
The InChIKey is YCFDYZYLTJGILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-2-10(14)18-6-8-4-9(12(16)17)3-7(5-13)11(8)15/h2-5,15H,1,6H2.
What are the key properties of (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate?
(3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate has a molecular weight of 251.19 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-2-hydroxy-5-nitrophenyl)methyl prop-2-enoate is sourced from PubChem (CID 163198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).