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

C14H19NO4 — CID 61128565

IUPAC4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
SMILESCc1c(CC(CC(C)C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-9(2)7-12(14(16)17)8-11-5-4-6-13(10(11)3)15(18)19/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)
InChIKeyYVAGZRNHZKOSFF-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.19
Rot. Bonds6

About 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid

4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid (PubChem CID 61128565) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
PubChem CID61128565
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
SMILESCc1c(CC(CC(C)C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-9(2)7-12(14(16)17)8-11-5-4-6-13(10(11)3)15(18)19/h4-6,9,12H,7-8H2,1-3H3,(H,16,17)
InChIKeyYVAGZRNHZKOSFF-UHFFFAOYSA-N
XLogP3.19
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.19
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

2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122128168
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-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
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
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid (CID 61128565) is 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid is Cc1c(CC(CC(C)C)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
The InChIKey is YVAGZRNHZKOSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)7-12(14(16)17)8-11-5-4-6-13(10(11)3)15(18)19/h4-6,9,12H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid?
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid is sourced from PubChem (CID 61128565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).