[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate

C15H12ClNO4 — CID 7834985

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO4/c1-10(13-4-2-3-5-14(13)16)21-15(18)11-6-8-12(9-7-11)17(19)20/h2-10H,1H3/t10-/m1/s1
InChIKeyWITRDGZMLNTVMD-SNVBAGLBSA-N
MW305.72 g/mol
LogP4.17
Rot. Bonds4

About [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate

[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate (PubChem CID 7834985) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
PubChem CID7834985
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl
InChIInChI=1S/C15H12ClNO4/c1-10(13-4-2-3-5-14(13)16)21-15(18)11-6-8-12(9-7-11)17(19)20/h2-10H,1H3/t10-/m1/s1
InChIKeyWITRDGZMLNTVMD-SNVBAGLBSA-N
XLogP4.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
CID 18192610
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-(4-nitrophenyl)thiophen-3-yl]carbamate
CID 170081311
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate (CID 7834985) is [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate?
The InChIKey is WITRDGZMLNTVMD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-10(13-4-2-3-5-14(13)16)21-15(18)11-6-8-12(9-7-11)17(19)20/h2-10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate?
[(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate has a molecular weight of 305.72 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).