(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid

C15H11ClN2O4 — CID 112721123

IUPAC(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
SMILESNc1ccc(/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C15H11ClN2O4/c16-13-6-1-9(8-14(13)18(21)22)7-12(15(19)20)10-2-4-11(17)5-3-10/h1-8H,17H2,(H,19,20)/b12-7-
InChIKeyGOMPWNWJSBAWLY-GHXNOFRVSA-N
MW318.72 g/mol
LogP3.46
Rot. Bonds4

About (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid

(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid (PubChem CID 112721123) has the molecular formula C15H11ClN2O4 and a molecular weight of 318.72 g/mol. Its IUPAC name is (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
PubChem CID112721123
Molecular FormulaC15H11ClN2O4
Molecular Weight318.72 g/mol
Exact Mass318.04
IUPAC Name(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
SMILESNc1ccc(/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C15H11ClN2O4/c16-13-6-1-9(8-14(13)18(21)22)7-12(15(19)20)10-2-4-11(17)5-3-10/h1-8H,17H2,(H,19,20)/b12-7-
InChIKeyGOMPWNWJSBAWLY-GHXNOFRVSA-N
XLogP3.46
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721130
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
1-chloro-2-nitro-4-(2-nitro-2-phenylethenyl)benzene
CID 76948503
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
(E)-4-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-2-ol
CID 103091050
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
4-chloro-N-[4-(2,2-dicyanoethenyl)phenyl]-3-nitrobenzamide
CID 1009779
4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
CID 172714776

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid (CID 112721123) is (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid is Nc1ccc(/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is GOMPWNWJSBAWLY-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H11ClN2O4/c16-13-6-1-9(8-14(13)18(21)22)7-12(15(19)20)10-2-4-11(17)5-3-10/h1-8H,17H2,(H,19,20)/b12-7-.
What are the key properties of (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 318.72 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-aminophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112721123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).