4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid

C11H13ClN2O4 — CID 43329711

IUPAC4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-13(6-2-3-11(15)16)9-5-4-8(12)7-10(9)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyUHWUOWLHGCDOSS-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.55
Rot. Bonds6

About 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid

4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid (PubChem CID 43329711) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
PubChem CID43329711
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-13(6-2-3-11(15)16)9-5-4-8(12)7-10(9)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyUHWUOWLHGCDOSS-UHFFFAOYSA-N
XLogP2.55
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid (CID 43329711) is 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid is CN(CCCC(=O)O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid?
The InChIKey is UHWUOWLHGCDOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-13(6-2-3-11(15)16)9-5-4-8(12)7-10(9)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid?
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid has a molecular weight of 272.69 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 43329711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).