2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate

C15H18ClNO4 — CID 174412621

IUPAC2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
SMILESCCC(=O)OCc1cccc([N+](=O)[O-])c1.ClC1CC2CC12
InChIInChI=1S/C10H11NO4.C5H7Cl/c1-2-10(12)15-7-8-4-3-5-9(6-8)11(13)14;6-5-2-3-1-4(3)5/h3-6H,2,7H2,1H3;3-5H,1-2H2
InChIKeyVFNBLYAQGBFCJD-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.68
Rot. Bonds4

About 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate

2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate (PubChem CID 174412621) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate.

Molecular Properties

Compound Name2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
PubChem CID174412621
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate
SMILESCCC(=O)OCc1cccc([N+](=O)[O-])c1.ClC1CC2CC12
InChIInChI=1S/C10H11NO4.C5H7Cl/c1-2-10(12)15-7-8-4-3-5-9(6-8)11(13)14;6-5-2-3-1-4(3)5/h3-6H,2,7H2,1H3;3-5H,1-2H2
InChIKeyVFNBLYAQGBFCJD-UHFFFAOYSA-N
XLogP3.68
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
(3-phenylphenyl)methyl propanoate
CID 67574989
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 5191268
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
(3-nitrophenyl)methyl (3R)-1-ethylsulfonylpiperidine-3-carboxylate
CID 94434618
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126

Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate?
The IUPAC name of 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate (CID 174412621) is 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate.
What is the SMILES notation for 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate?
The canonical SMILES for 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate is CCC(=O)OCc1cccc([N+](=O)[O-])c1.ClC1CC2CC12.
What is the InChIKey of 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate?
The InChIKey is VFNBLYAQGBFCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C5H7Cl/c1-2-10(12)15-7-8-4-3-5-9(6-8)11(13)14;6-5-2-3-1-4(3)5/h3-6H,2,7H2,1H3;3-5H,1-2H2.
What are the key properties of 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate?
2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate has a molecular weight of 311.77 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[2.1.0]pentane;(3-nitrophenyl)methyl propanoate is sourced from PubChem (CID 174412621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).