5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate

C15H18ClNO4 — CID 174373100

IUPAC5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate
SMILESCCC(=O)OC.O=[N+]([O-])c1cc(C2C3CCC32)ccc1Cl
InChIInChI=1S/C11H10ClNO2.C4H8O2/c12-9-4-1-6(5-10(9)13(14)15)11-7-2-3-8(7)11;1-3-4(5)6-2/h1,4-5,7-8,11H,2-3H2;3H2,1-2H3
InChIKeyFMPOYXKPPNWNIE-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.94
Rot. Bonds3

About 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate

5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate (PubChem CID 174373100) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate
PubChem CID174373100
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate
SMILESCCC(=O)OC.O=[N+]([O-])c1cc(C2C3CCC32)ccc1Cl
InChIInChI=1S/C11H10ClNO2.C4H8O2/c12-9-4-1-6(5-10(9)13(14)15)11-7-2-3-8(7)11;1-3-4(5)6-2/h1,4-5,7-8,11H,2-3H2;3H2,1-2H3
InChIKeyFMPOYXKPPNWNIE-UHFFFAOYSA-N
XLogP3.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.94
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'}

Analyze 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate 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

methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652456
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
dimethyl 4-(4-chloro-3-nitrophenyl)-1-cyclopentyl-4H-pyridine-3,5-dicarboxylate
CID 1332764
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899005
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate (CID 174373100) is 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate is CCC(=O)OC.O=[N+]([O-])c1cc(C2C3CCC32)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate?
The InChIKey is FMPOYXKPPNWNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2.C4H8O2/c12-9-4-1-6(5-10(9)13(14)15)11-7-2-3-8(7)11;1-3-4(5)6-2/h1,4-5,7-8,11H,2-3H2;3H2,1-2H3.
What are the key properties of 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate?
5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate has a molecular weight of 311.77 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate is sourced from PubChem (CID 174373100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).