2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid

C12H14ClNO4 — CID 55243229

IUPAC2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-3-12(2,11(15)16)7-8-9(13)5-4-6-10(8)14(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyHTMAWNGNQLWXHF-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.29
Rot. Bonds5

About 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid

2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid (PubChem CID 55243229) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
PubChem CID55243229
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-3-12(2,11(15)16)7-8-9(13)5-4-6-10(8)14(17)18/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyHTMAWNGNQLWXHF-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'}

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Related Compounds

1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
1-[(2-chloro-6-nitrophenyl)methylsulfinyl]-2-methylpropan-2-amine
CID 81189929

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid (CID 55243229) is 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid?
The InChIKey is HTMAWNGNQLWXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-12(2,11(15)16)7-8-9(13)5-4-6-10(8)14(17)18/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid?
2-[(2-chloro-6-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-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 55243229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).