2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid

C13H17NO4 — CID 61129697

IUPAC2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
SMILESCCCC(Cc1cccc([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-5-11(13(15)16)8-10-6-4-7-12(9(10)2)14(17)18/h4,6-7,11H,3,5,8H2,1-2H3,(H,15,16)
InChIKeyHAUKJQGZXGDDPM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.95
Rot. Bonds6

About 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid

2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid (PubChem CID 61129697) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
PubChem CID61129697
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
SMILESCCCC(Cc1cccc([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-5-11(13(15)16)8-10-6-4-7-12(9(10)2)14(17)18/h4,6-7,11H,3,5,8H2,1-2H3,(H,15,16)
InChIKeyHAUKJQGZXGDDPM-UHFFFAOYSA-N
XLogP2.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
CID 63559935
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid (CID 61129697) is 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid is CCCC(Cc1cccc([N+](=O)[O-])c1C)C(=O)O.
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
The InChIKey is HAUKJQGZXGDDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-5-11(13(15)16)8-10-6-4-7-12(9(10)2)14(17)18/h4,6-7,11H,3,5,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid is sourced from PubChem (CID 61129697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).