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

C13H17NO4 — CID 62740425

IUPAC2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
SMILESCCC(C)(Cc1cccc([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-13(3,12(15)16)8-10-6-5-7-11(9(10)2)14(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyONBLRTAIAOHVDM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.95
Rot. Bonds5

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

2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid (PubChem CID 62740425) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
PubChem CID62740425
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
SMILESCCC(C)(Cc1cccc([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-4-13(3,12(15)16)8-10-6-5-7-11(9(10)2)14(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyONBLRTAIAOHVDM-UHFFFAOYSA-N
XLogP2.95
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
CID 55243229
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid (CID 62740425) is 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid is CCC(C)(Cc1cccc([N+](=O)[O-])c1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
The InChIKey is ONBLRTAIAOHVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-13(3,12(15)16)8-10-6-5-7-11(9(10)2)14(17)18/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid?
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid is sourced from PubChem (CID 62740425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).