2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid

C12H14ClNO4 — CID 79580401

IUPAC2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-3-12(2,11(15)16)7-8-6-9(13)4-5-10(8)14(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyVVHXCVDGJCCXRO-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.29
Rot. Bonds5

About 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid

2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid (PubChem CID 79580401) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
PubChem CID79580401
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-3-12(2,11(15)16)7-8-6-9(13)4-5-10(8)14(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyVVHXCVDGJCCXRO-UHFFFAOYSA-N
XLogP3.29
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.29
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'}

Analyze 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
CID 79580228
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
CID 55243229
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
CID 103047305
2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402651

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid (CID 79580401) is 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid?
The InChIKey is VVHXCVDGJCCXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-12(2,11(15)16)7-8-6-9(13)4-5-10(8)14(17)18/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid?
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid has a molecular weight of 271.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 79580401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).