2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C16H10Cl2N2O5 — CID 28677711

IUPAC2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H10Cl2N2O5/c17-12-5-3-10(8-11(12)16(22)23)19-15(21)6-2-9-1-4-13(18)14(7-9)20(24)25/h1-8H,(H,19,21)(H,22,23)/b6-2+
InChIKeyFOTASOAJSPUIMO-QHHAFSJGSA-N
MW381.17 g/mol
LogP4.25
Rot. Bonds5

About 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid

2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 28677711) has the molecular formula C16H10Cl2N2O5 and a molecular weight of 381.17 g/mol. Its IUPAC name is 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID28677711
Molecular FormulaC16H10Cl2N2O5
Molecular Weight381.17 g/mol
Exact Mass380.00
IUPAC Name2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H10Cl2N2O5/c17-12-5-3-10(8-11(12)16(22)23)19-15(21)6-2-9-1-4-13(18)14(7-9)20(24)25/h1-8H,(H,19,21)(H,22,23)/b6-2+
InChIKeyFOTASOAJSPUIMO-QHHAFSJGSA-N
XLogP4.25
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133102
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-chloro-3-nitrophenyl)-N-(9H-fluoren-2-yl)prop-2-enamide
CID 2269262
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133623
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 84555269
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 28677711) is 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FOTASOAJSPUIMO-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H10Cl2N2O5/c17-12-5-3-10(8-11(12)16(22)23)19-15(21)6-2-9-1-4-13(18)14(7-9)20(24)25/h1-8H,(H,19,21)(H,22,23)/b6-2+.
What are the key properties of 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 381.17 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28677711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).