4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid

C13H16ClN3O5 — CID 18858481

IUPAC4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClN3O5/c1-2-5-15-11(13(19)20)7-12(18)16-10-6-8(17(21)22)3-4-9(10)14/h3-4,6,11,15H,2,5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyRKXARPQQBFHBST-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.03
Rot. Bonds8

About 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid

4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid (PubChem CID 18858481) has the molecular formula C13H16ClN3O5 and a molecular weight of 329.74 g/mol. Its IUPAC name is 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
PubChem CID18858481
Molecular FormulaC13H16ClN3O5
Molecular Weight329.74 g/mol
Exact Mass329.08
IUPAC Name4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClN3O5/c1-2-5-15-11(13(19)20)7-12(18)16-10-6-8(17(21)22)3-4-9(10)14/h3-4,6,11,15H,2,5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyRKXARPQQBFHBST-UHFFFAOYSA-N
XLogP2.03
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18858489
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid?
The IUPAC name of 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid (CID 18858481) is 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid is CCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid?
The InChIKey is RKXARPQQBFHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O5/c1-2-5-15-11(13(19)20)7-12(18)16-10-6-8(17(21)22)3-4-9(10)14/h3-4,6,11,15H,2,5,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid?
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid has a molecular weight of 329.74 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid is sourced from PubChem (CID 18858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).