2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid

C18H14ClN3O6 — CID 5058157

IUPAC2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O6/c19-14-4-2-1-3-13(14)17(25)21-15(18(26)20-10-16(23)24)9-11-5-7-12(8-6-11)22(27)28/h1-9H,10H2,(H,20,26)(H,21,25)(H,23,24)
InChIKeyWVJOXOFOUGZQIL-UHFFFAOYSA-N
MW403.78 g/mol
LogP2.22
Rot. Bonds7

About 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid

2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 5058157) has the molecular formula C18H14ClN3O6 and a molecular weight of 403.78 g/mol. Its IUPAC name is 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
PubChem CID5058157
Molecular FormulaC18H14ClN3O6
Molecular Weight403.78 g/mol
Exact Mass403.06
IUPAC Name2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H14ClN3O6/c19-14-4-2-1-3-13(14)17(25)21-15(18(26)20-10-16(23)24)9-11-5-7-12(8-6-11)22(27)28/h1-9H,10H2,(H,20,26)(H,21,25)(H,23,24)
InChIKeyWVJOXOFOUGZQIL-UHFFFAOYSA-N
XLogP2.22
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2-chloro-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5143889
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 2280724
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoic acid
CID 6153397
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3128994
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
2-[[2-(furan-2-carbonylamino)-3-(4-nitrophenyl)prop-2-enoyl]amino]acetate
CID 7007049
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
CID 7024748
N-[3-(furan-2-ylmethylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1091225

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid (CID 5058157) is 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is WVJOXOFOUGZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O6/c19-14-4-2-1-3-13(14)17(25)21-15(18(26)20-10-16(23)24)9-11-5-7-12(8-6-11)22(27)28/h1-9H,10H2,(H,20,26)(H,21,25)(H,23,24).
What are the key properties of 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid?
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 403.78 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 5058157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).