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

C17H13ClN2O5 — CID 23292132

IUPAC4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H13ClN2O5/c1-10(8-11-4-2-3-5-15(11)20(24)25)16(21)19-14-9-12(17(22)23)6-7-13(14)18/h2-9H,1H3,(H,19,21)(H,22,23)/b10-8+
InChIKeyDINQHALGUKAWDN-CSKARUKUSA-N
MW360.75 g/mol
LogP3.99
Rot. Bonds5

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

4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292132) has the molecular formula C17H13ClN2O5 and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292132
Molecular FormulaC17H13ClN2O5
Molecular Weight360.75 g/mol
Exact Mass360.05
IUPAC Name4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H13ClN2O5/c1-10(8-11-4-2-3-5-15(11)20(24)25)16(21)19-14-9-12(17(22)23)6-7-13(14)18/h2-9H,1H3,(H,19,21)(H,22,23)/b10-8+
InChIKeyDINQHALGUKAWDN-CSKARUKUSA-N
XLogP3.99
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.99
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

4-chloro-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292089
4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292207
3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292249
4-chloro-3-[[2-methyl-3-(2-nitrophenyl)propanoyl]amino]benzoic acid
CID 141008075
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
3-[2-[3-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19306370
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
4-chloro-3-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 28669329
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
4-chloro-3-[(5-nitro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 29043252
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 23292132) is 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DINQHALGUKAWDN-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13ClN2O5/c1-10(8-11-4-2-3-5-15(11)20(24)25)16(21)19-14-9-12(17(22)23)6-7-13(14)18/h2-9H,1H3,(H,19,21)(H,22,23)/b10-8+.
What are the key properties of 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 360.75 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).