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

C11H12ClNO4 — CID 63745830

IUPAC2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
SMILESCCC(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-2-7(11(14)15)6-8-9(12)4-3-5-10(8)13(16)17/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyFYFUNTIREMEZRI-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.90
Rot. Bonds5

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

2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid (PubChem CID 63745830) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
PubChem CID63745830
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
SMILESCCC(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-2-7(11(14)15)6-8-9(12)4-3-5-10(8)13(16)17/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyFYFUNTIREMEZRI-UHFFFAOYSA-N
XLogP2.90
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.90
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]-3-methylbutanoic acid
CID 55243228
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
CID 63746013
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
2-[(2-chloro-6-nitrophenyl)methyl]-2-methylbutanoic acid
CID 55243229
4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 63747177
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid (CID 63745830) is 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid is CCC(Cc1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid?
The InChIKey is FYFUNTIREMEZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-7(11(14)15)6-8-9(12)4-3-5-10(8)13(16)17/h3-5,7H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid?
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid has a molecular weight of 257.67 g/mol, XLogP of 2.90, 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]butanoic acid is sourced from PubChem (CID 63745830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).