[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate

C15H12ClNO4 — CID 2195552

IUPAC[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C15H12ClNO4/c1-10(11-5-3-2-4-6-11)21-15(18)13-8-7-12(17(19)20)9-14(13)16/h2-10H,1H3/t10-/m1/s1
InChIKeyUJXKDGYQIXWAKM-SNVBAGLBSA-N
MW305.72 g/mol
LogP4.17
Rot. Bonds4

About [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate

[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2195552) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
PubChem CID2195552
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C15H12ClNO4/c1-10(11-5-3-2-4-6-11)21-15(18)13-8-7-12(17(19)20)9-14(13)16/h2-10H,1H3/t10-/m1/s1
InChIKeyUJXKDGYQIXWAKM-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

(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate (CID 2195552) is [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is UJXKDGYQIXWAKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-10(11-5-3-2-4-6-11)21-15(18)13-8-7-12(17(19)20)9-14(13)16/h2-10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate?
[(1R)-1-phenylethyl] 2-chloro-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-phenylethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2195552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).