[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C17H11ClN2O5 — CID 2616815

IUPAC[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN2O5/c1-10(9-19)25-17(22)13-5-3-2-4-12(13)16(21)11-6-7-14(18)15(8-11)20(23)24/h2-8,10H,1H3/t10-/m1/s1
InChIKeyAITSWSPXRAYPRJ-SNVBAGLBSA-N
MW358.74 g/mol
LogP3.55
Rot. Bonds5

About [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2616815) has the molecular formula C17H11ClN2O5 and a molecular weight of 358.74 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2616815
Molecular FormulaC17H11ClN2O5
Molecular Weight358.74 g/mol
Exact Mass358.04
IUPAC Name[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H11ClN2O5/c1-10(9-19)25-17(22)13-5-3-2-4-12(13)16(21)11-6-7-14(18)15(8-11)20(23)24/h2-8,10H,1H3/t10-/m1/s1
InChIKeyAITSWSPXRAYPRJ-SNVBAGLBSA-N
XLogP3.55
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4643672
[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 46620221
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55313957
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2616815) is [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is C[C@H](C#N)OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is AITSWSPXRAYPRJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H11ClN2O5/c1-10(9-19)25-17(22)13-5-3-2-4-12(13)16(21)11-6-7-14(18)15(8-11)20(23)24/h2-8,10H,1H3/t10-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 358.74 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2616815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).