4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C16H15ClN4O5 — CID 18858332

IUPAC4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN4O5/c17-12-4-3-11(6-14(12)21(25)26)20-15(22)7-13(16(23)24)19-9-10-2-1-5-18-8-10/h1-6,8,13,19H,7,9H2,(H,20,22)(H,23,24)
InChIKeyBHWPKBCHEFHUGZ-UHFFFAOYSA-N
MW378.77 g/mol
LogP2.21
Rot. Bonds8

About 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 18858332) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID18858332
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN4O5/c17-12-4-3-11(6-14(12)21(25)26)20-15(22)7-13(16(23)24)19-9-10-2-1-5-18-8-10/h1-6,8,13,19H,7,9H2,(H,20,22)(H,23,24)
InChIKeyBHWPKBCHEFHUGZ-UHFFFAOYSA-N
XLogP2.21
TPSA134.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18858328
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
N-(4-fluoro-3-nitrophenyl)-3-pyridin-3-ylpropanamide
CID 9207905
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
N-(4-chloro-3-nitrophenyl)-3-(3-chlorophenyl)propanamide
CID 1407398

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 18858332) is 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is BHWPKBCHEFHUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c17-12-4-3-11(6-14(12)21(25)26)20-15(22)7-13(16(23)24)19-9-10-2-1-5-18-8-10/h1-6,8,13,19H,7,9H2,(H,20,22)(H,23,24).
What are the key properties of 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 378.77 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 18858332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).