(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid

C10H8ClNO4 — CID 67273079

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H8ClNO4/c1-6(10(13)14)4-7-2-3-8(11)9(5-7)12(15)16/h2-5H,1H3,(H,13,14)/b6-4+
InChIKeyPZBXSUFEMJMGGN-GQCTYLIASA-N
MW241.63 g/mol
LogP2.74
Rot. Bonds3

About (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid

(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid (PubChem CID 67273079) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
PubChem CID67273079
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H8ClNO4/c1-6(10(13)14)4-7-2-3-8(11)9(5-7)12(15)16/h2-5H,1H3,(H,13,14)/b6-4+
InChIKeyPZBXSUFEMJMGGN-GQCTYLIASA-N
XLogP2.74
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 52.74
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 (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-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

(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
CID 172714776
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721123
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
(E)-3-(2-chloro-6-nitrophenyl)-2-methylprop-2-enoic acid
CID 170873125
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid (CID 67273079) is (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid is C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid?
The InChIKey is PZBXSUFEMJMGGN-GQCTYLIASA-N. The full InChI is InChI=1S/C10H8ClNO4/c1-6(10(13)14)4-7-2-3-8(11)9(5-7)12(15)16/h2-5H,1H3,(H,13,14)/b6-4+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid?
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid has a molecular weight of 241.63 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 67273079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).