3-(3-methoxy-5-nitroanilino)butanoic acid

C11H14N2O5 — CID 80738205

IUPAC3-(3-methoxy-5-nitroanilino)butanoic acid
SMILESCOc1cc(NC(C)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-7(3-11(14)15)12-8-4-9(13(16)17)6-10(5-8)18-2/h4-7,12H,3H2,1-2H3,(H,14,15)
InChIKeyCXFKERYXPCERRX-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.88
Rot. Bonds6

About 3-(3-methoxy-5-nitroanilino)butanoic acid

3-(3-methoxy-5-nitroanilino)butanoic acid (PubChem CID 80738205) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(3-methoxy-5-nitroanilino)butanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-5-nitroanilino)butanoic acid
PubChem CID80738205
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-(3-methoxy-5-nitroanilino)butanoic acid
SMILESCOc1cc(NC(C)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-7(3-11(14)15)12-8-4-9(13(16)17)6-10(5-8)18-2/h4-7,12H,3H2,1-2H3,(H,14,15)
InChIKeyCXFKERYXPCERRX-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
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

3-(3,5-dimethoxyanilino)butanoic acid
CID 43536666
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-nitroanilino)butanoic acid?
The IUPAC name of 3-(3-methoxy-5-nitroanilino)butanoic acid (CID 80738205) is 3-(3-methoxy-5-nitroanilino)butanoic acid.
What is the SMILES notation for 3-(3-methoxy-5-nitroanilino)butanoic acid?
The canonical SMILES for 3-(3-methoxy-5-nitroanilino)butanoic acid is COc1cc(NC(C)CC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methoxy-5-nitroanilino)butanoic acid?
The InChIKey is CXFKERYXPCERRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(3-11(14)15)12-8-4-9(13(16)17)6-10(5-8)18-2/h4-7,12H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methoxy-5-nitroanilino)butanoic acid?
3-(3-methoxy-5-nitroanilino)butanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-nitroanilino)butanoic acid is sourced from PubChem (CID 80738205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).