2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid

C12H9ClN4O5 — CID 108844018

IUPAC2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCC(=O)O
InChIInChI=1S/C12H9ClN4O5/c13-9-2-1-8(3-10(9)17(21)22)15-5-7(4-14)12(20)16-6-11(18)19/h1-3,5,15H,6H2,(H,16,20)(H,18,19)/b7-5-
InChIKeyIIWVHCSJMUYKNH-ALCCZGGFSA-N
MW324.68 g/mol
LogP1.27
Rot. Bonds6

About 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid

2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid (PubChem CID 108844018) has the molecular formula C12H9ClN4O5 and a molecular weight of 324.68 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
PubChem CID108844018
Molecular FormulaC12H9ClN4O5
Molecular Weight324.68 g/mol
Exact Mass324.03
IUPAC Name2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCC(=O)O
InChIInChI=1S/C12H9ClN4O5/c13-9-2-1-8(3-10(9)17(21)22)15-5-7(4-14)12(20)16-6-11(18)19/h1-3,5,15H,6H2,(H,16,20)(H,18,19)/b7-5-
InChIKeyIIWVHCSJMUYKNH-ALCCZGGFSA-N
XLogP1.27
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832902
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815414
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826959
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
2-[[(Z)-2-cyano-3-(2,6-dichloroanilino)prop-2-enoyl]amino]acetic acid
CID 108844207

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid (CID 108844018) is 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid is N#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid?
The InChIKey is IIWVHCSJMUYKNH-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H9ClN4O5/c13-9-2-1-8(3-10(9)17(21)22)15-5-7(4-14)12(20)16-6-11(18)19/h1-3,5,15H,6H2,(H,16,20)(H,18,19)/b7-5-.
What are the key properties of 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid?
2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid has a molecular weight of 324.68 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).