4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid

C16H11ClN2O5 — CID 54421406

IUPAC4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11ClN2O5/c17-11-4-7-13(16(21)22)14(9-11)18-15(20)8-3-10-1-5-12(6-2-10)19(23)24/h1-9H,(H,18,20)(H,21,22)
InChIKeyWBBDWFGUMZLFSF-UHFFFAOYSA-N
MW346.73 g/mol
LogP3.60
Rot. Bonds5

About 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid

4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid (PubChem CID 54421406) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
PubChem CID54421406
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11ClN2O5/c17-11-4-7-13(16(21)22)14(9-11)18-15(20)8-3-10-1-5-12(6-2-10)19(23)24/h1-9H,(H,18,20)(H,21,22)
InChIKeyWBBDWFGUMZLFSF-UHFFFAOYSA-N
XLogP3.60
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 53.60
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

(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 6293145
4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 108730194
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid (CID 54421406) is 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is WBBDWFGUMZLFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-11-4-7-13(16(21)22)14(9-11)18-15(20)8-3-10-1-5-12(6-2-10)19(23)24/h1-9H,(H,18,20)(H,21,22).
What are the key properties of 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid?
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 346.73 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 54421406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).