(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid

C10H10ClNO4 — CID 94688236

IUPAC(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
SMILESO=C(O)C[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H10ClNO4/c11-9-4-2-1-3-8(9)7(5-10(13)14)6-12(15)16/h1-4,7H,5-6H2,(H,13,14)/t7-/m0/s1
InChIKeyLUBMHQFHRJJOJU-ZETCQYMHSA-N
MW243.65 g/mol
LogP2.17
Rot. Bonds5

About (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid

(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid (PubChem CID 94688236) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
PubChem CID94688236
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
SMILESO=C(O)C[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C10H10ClNO4/c11-9-4-2-1-3-8(9)7(5-10(13)14)6-12(15)16/h1-4,7H,5-6H2,(H,13,14)/t7-/m0/s1
InChIKeyLUBMHQFHRJJOJU-ZETCQYMHSA-N
XLogP2.17
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.17
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

(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-(2-chlorophenyl)pentanediamide
CID 13034531
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
methyl 4-nitro-3-(2-propan-2-ylphenyl)butanoate
CID 18383983
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745
methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
CID 102460568

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid?
The IUPAC name of (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid (CID 94688236) is (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid.
What is the SMILES notation for (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid?
The canonical SMILES for (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid is O=C(O)C[C@@H](C[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid?
The InChIKey is LUBMHQFHRJJOJU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10ClNO4/c11-9-4-2-1-3-8(9)7(5-10(13)14)6-12(15)16/h1-4,7H,5-6H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid?
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid has a molecular weight of 243.65 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid is sourced from PubChem (CID 94688236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).