(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid

C11H9NO6 — CID 171023140

IUPAC(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=O)c1/C=C/C(=O)O
InChIInChI=1S/C11H9NO6/c1-18-10-5-8(12(16)17)4-7(6-13)9(10)2-3-11(14)15/h2-6H,1H3,(H,14,15)/b3-2+
InChIKeyHKGACIGFCQZNPX-NSCUHMNNSA-N
MW251.19 g/mol
LogP1.51
Rot. Bonds5

About (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid

(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid (PubChem CID 171023140) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
PubChem CID171023140
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=O)c1/C=C/C(=O)O
InChIInChI=1S/C11H9NO6/c1-18-10-5-8(12(16)17)4-7(6-13)9(10)2-3-11(14)15/h2-6H,1H3,(H,14,15)/b3-2+
InChIKeyHKGACIGFCQZNPX-NSCUHMNNSA-N
XLogP1.51
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
CID 171023169
2-methoxy-4-nitrobenzaldehyde
CID 2759599
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
CID 170872246
(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
CID 134620420
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
3-formyl-2-methoxy-5-nitrobenzamide
CID 171022744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid (CID 171023140) is (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid is COc1cc([N+](=O)[O-])cc(C=O)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is HKGACIGFCQZNPX-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9NO6/c1-18-10-5-8(12(16)17)4-7(6-13)9(10)2-3-11(14)15/h2-6H,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid?
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 251.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 171023140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).