4-methyl-2-(2-nitroanilino)pentanoic acid

C12H16N2O4 — CID 55207442

IUPAC4-methyl-2-(2-nitroanilino)pentanoic acid
SMILESCC(C)CC(Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)7-10(12(15)16)13-9-5-3-4-6-11(9)14(17)18/h3-6,8,10,13H,7H2,1-2H3,(H,15,16)
InChIKeyFMXOXOXUKAZKCE-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.51
Rot. Bonds6

About 4-methyl-2-(2-nitroanilino)pentanoic acid

4-methyl-2-(2-nitroanilino)pentanoic acid (PubChem CID 55207442) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-2-(2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-nitroanilino)pentanoic acid
PubChem CID55207442
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-methyl-2-(2-nitroanilino)pentanoic acid
SMILESCC(C)CC(Nc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(2)7-10(12(15)16)13-9-5-3-4-6-11(9)14(17)18/h3-6,8,10,13H,7H2,1-2H3,(H,15,16)
InChIKeyFMXOXOXUKAZKCE-UHFFFAOYSA-N
XLogP2.51
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.51
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-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
(2S)-4-methyl-2-[(3-nitroquinolin-2-yl)amino]pentanoic acid
CID 122050070
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
(2S)-2-[(3,4-dinitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 71352519

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-nitroanilino)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-nitroanilino)pentanoic acid (CID 55207442) is 4-methyl-2-(2-nitroanilino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-nitroanilino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-nitroanilino)pentanoic acid is CC(C)CC(Nc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-methyl-2-(2-nitroanilino)pentanoic acid?
The InChIKey is FMXOXOXUKAZKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)7-10(12(15)16)13-9-5-3-4-6-11(9)14(17)18/h3-6,8,10,13H,7H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-(2-nitroanilino)pentanoic acid?
4-methyl-2-(2-nitroanilino)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-nitroanilino)pentanoic acid is sourced from PubChem (CID 55207442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).