(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid

C16H11ClN2O5 — CID 6153397

IUPAC(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H11ClN2O5/c17-13-7-2-1-6-12(13)15(20)18-14(16(21)22)9-10-4-3-5-11(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b14-9+
InChIKeyYULHNDSHGALATG-NTEUORMPSA-N
MW346.73 g/mol
LogP3.10
Rot. Bonds5

About (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid

(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 6153397) has the molecular formula C16H11ClN2O5 and a molecular weight of 346.73 g/mol. Its IUPAC name is (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID6153397
Molecular FormulaC16H11ClN2O5
Molecular Weight346.73 g/mol
Exact Mass346.04
IUPAC Name(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H11ClN2O5/c17-13-7-2-1-6-12(13)15(20)18-14(16(21)22)9-10-4-3-5-11(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b14-9+
InChIKeyYULHNDSHGALATG-NTEUORMPSA-N
XLogP3.10
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 ≤ 53.10
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-[[2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 2896861
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 2280724
(E)-2-benzamido-3-[3-(2-chloro-4-nitrophenoxy)phenyl]prop-2-enoic acid
CID 22148253
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 5058157
2-chloro-N-[(Z)-3-(2,4-dichloroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
CID 46497221
2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497178
2-[[2-[(2-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 2908310
propan-2-yl (E)-2-[(2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 6150504
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
(E)-2-benzamido-3-[3-[(2-chloro-4-nitrophenyl)carbamoyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 10322967
2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide
CID 46497297
N-[3-(ethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3754014

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid (CID 6153397) is (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl.
What is the InChIKey of (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is YULHNDSHGALATG-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11ClN2O5/c17-13-7-2-1-6-12(13)15(20)18-14(16(21)22)9-10-4-3-5-11(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/b14-9+.
What are the key properties of (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid?
(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 346.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 6153397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).