2-chloro-3-methyl-4-nitropentanoic acid

C6H10ClNO4 — CID 88654606

IUPAC2-chloro-3-methyl-4-nitropentanoic acid
SMILESCC(C(Cl)C(=O)O)C(C)[N+](=O)[O-]
InChIInChI=1S/C6H10ClNO4/c1-3(4(2)8(11)12)5(7)6(9)10/h3-5H,1-2H3,(H,9,10)
InChIKeyKZCMODRNVFKLML-UHFFFAOYSA-N
MW195.60 g/mol
LogP0.98
Rot. Bonds4

About 2-chloro-3-methyl-4-nitropentanoic acid

2-chloro-3-methyl-4-nitropentanoic acid (PubChem CID 88654606) has the molecular formula C6H10ClNO4 and a molecular weight of 195.60 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-nitropentanoic acid.

Molecular Properties

Compound Name2-chloro-3-methyl-4-nitropentanoic acid
PubChem CID88654606
Molecular FormulaC6H10ClNO4
Molecular Weight195.60 g/mol
Exact Mass195.03
IUPAC Name2-chloro-3-methyl-4-nitropentanoic acid
SMILESCC(C(Cl)C(=O)O)C(C)[N+](=O)[O-]
InChIInChI=1S/C6H10ClNO4/c1-3(4(2)8(11)12)5(7)6(9)10/h3-5H,1-2H3,(H,9,10)
InChIKeyKZCMODRNVFKLML-UHFFFAOYSA-N
XLogP0.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-nitrobutanoic acid
CID 55299089
2,3-dichlorobutanoic acid
CID 534513
[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
CID 139067720
2-(2-nitropentan-3-ylsulfanyl)butanoic acid
CID 172922144
(2R)-3-nitrobutan-2-ol
CID 57132293
2-(1-nitroethyl)hexanoic acid
CID 88804455
alumane;2-chloropropanoic acid
CID 173230355
2-methyl-3-nitrobutane
CID 13185641
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
4-chloro-2-hydroxypentanoic acid
CID 20550476
dichloromethane;2,3,3-trichloropropanoic acid
CID 88783389
2-hydroxy-2-nitroacetic acid
CID 57258933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-nitropentanoic acid?
The IUPAC name of 2-chloro-3-methyl-4-nitropentanoic acid (CID 88654606) is 2-chloro-3-methyl-4-nitropentanoic acid.
What is the SMILES notation for 2-chloro-3-methyl-4-nitropentanoic acid?
The canonical SMILES for 2-chloro-3-methyl-4-nitropentanoic acid is CC(C(Cl)C(=O)O)C(C)[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-methyl-4-nitropentanoic acid?
The InChIKey is KZCMODRNVFKLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO4/c1-3(4(2)8(11)12)5(7)6(9)10/h3-5H,1-2H3,(H,9,10).
What are the key properties of 2-chloro-3-methyl-4-nitropentanoic acid?
2-chloro-3-methyl-4-nitropentanoic acid has a molecular weight of 195.60 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-nitropentanoic acid is sourced from PubChem (CID 88654606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).