3-nitro-3-phenylprop-2-enoic acid

C9H7NO4 — CID 54438335

IUPAC3-nitro-3-phenylprop-2-enoic acid
SMILESO=C(O)C=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H7NO4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyWMHKVNQTGBTGEL-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.39
Rot. Bonds3

About 3-nitro-3-phenylprop-2-enoic acid

3-nitro-3-phenylprop-2-enoic acid (PubChem CID 54438335) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-nitro-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-nitro-3-phenylprop-2-enoic acid
PubChem CID54438335
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name3-nitro-3-phenylprop-2-enoic acid
SMILESO=C(O)C=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H7NO4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChIKeyWMHKVNQTGBTGEL-UHFFFAOYSA-N
XLogP1.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-nitro-3-phenylprop-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

(Z)-4-nitro-4-phenylbut-3-en-2-one
CID 6439839
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
4-(2-nitro-2-phenylethenyl)aniline
CID 54368133
1-cyclopropyl-2-[(E)-2-nitro-2-phenylethenyl]benzene
CID 79971024
4-(2-nitro-2-phenylethenyl)benzene-1,2-diol
CID 76948542
1-tert-butyl-4-(2-nitro-2-phenylethenyl)benzene
CID 76996214
sodium;benzoic acid;nitrate
CID 157126281
1-nitro-2-phenylethene-1,2-diol
CID 139815015
2-[nitro(phenyl)methylidene]propanedioic acid
CID 154443688
2-methyl-5-[(E)-2-nitro-2-phenylethenyl]pyridine
CID 104823179
1-(difluoromethoxy)-2-(2-nitro-2-phenylethenyl)benzene
CID 76948376
1,2-diphenylethane-1,2-dione bromide
CID 86754555

Frequently Asked Questions

What is the IUPAC name of 3-nitro-3-phenylprop-2-enoic acid?
The IUPAC name of 3-nitro-3-phenylprop-2-enoic acid (CID 54438335) is 3-nitro-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-nitro-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-nitro-3-phenylprop-2-enoic acid is O=C(O)C=C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-nitro-3-phenylprop-2-enoic acid?
The InChIKey is WMHKVNQTGBTGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-6H,(H,11,12).
What are the key properties of 3-nitro-3-phenylprop-2-enoic acid?
3-nitro-3-phenylprop-2-enoic acid has a molecular weight of 193.16 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3-phenylprop-2-enoic acid is sourced from PubChem (CID 54438335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).