2-[(2-nitroanilino)methyl]butanoic acid

C11H14N2O4 — CID 65226735

IUPAC2-[(2-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O4/c1-2-8(11(14)15)7-12-9-5-3-4-6-10(9)13(16)17/h3-6,8,12H,2,7H2,1H3,(H,14,15)
InChIKeyXYHQTTKFYBIKGL-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.12
Rot. Bonds6

About 2-[(2-nitroanilino)methyl]butanoic acid

2-[(2-nitroanilino)methyl]butanoic acid (PubChem CID 65226735) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(2-nitroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-nitroanilino)methyl]butanoic acid
PubChem CID65226735
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-[(2-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14N2O4/c1-2-8(11(14)15)7-12-9-5-3-4-6-10(9)13(16)17/h3-6,8,12H,2,7H2,1H3,(H,14,15)
InChIKeyXYHQTTKFYBIKGL-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
2-[[2-(methylsulfamoyl)anilino]methyl]butanoic acid
CID 65226875
2-amino-6-(2-nitroanilino)hexanoic acid
CID 67821509
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
N-(3-methylbutyl)-2-nitroaniline
CID 21476259

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitroanilino)methyl]butanoic acid?
The IUPAC name of 2-[(2-nitroanilino)methyl]butanoic acid (CID 65226735) is 2-[(2-nitroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-nitroanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(2-nitroanilino)methyl]butanoic acid is CCC(CNc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-nitroanilino)methyl]butanoic acid?
The InChIKey is XYHQTTKFYBIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-8(11(14)15)7-12-9-5-3-4-6-10(9)13(16)17/h3-6,8,12H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-[(2-nitroanilino)methyl]butanoic acid?
2-[(2-nitroanilino)methyl]butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitroanilino)methyl]butanoic acid is sourced from PubChem (CID 65226735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).