[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane

C16H22ClNO2 — CID 114458957

IUPAC[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
SMILESO=[N+]([O-])c1ccccc1CC(Cl)CC1CCCCCC1
InChIInChI=1S/C16H22ClNO2/c17-15(11-13-7-3-1-2-4-8-13)12-14-9-5-6-10-16(14)18(19)20/h5-6,9-10,13,15H,1-4,7-8,11-12H2
InChIKeyKNVPAEASPQNCFD-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.11
Rot. Bonds5

About [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane

[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane (PubChem CID 114458957) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane.

Molecular Properties

Compound Name[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
PubChem CID114458957
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane
SMILESO=[N+]([O-])c1ccccc1CC(Cl)CC1CCCCCC1
InChIInChI=1S/C16H22ClNO2/c17-15(11-13-7-3-1-2-4-8-13)12-14-9-5-6-10-16(14)18(19)20/h5-6,9-10,13,15H,1-4,7-8,11-12H2
InChIKeyKNVPAEASPQNCFD-UHFFFAOYSA-N
XLogP5.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane?
The IUPAC name of [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane (CID 114458957) is [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane.
What is the SMILES notation for [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane?
The canonical SMILES for [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane is O=[N+]([O-])c1ccccc1CC(Cl)CC1CCCCCC1.
What is the InChIKey of [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane?
The InChIKey is KNVPAEASPQNCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-15(11-13-7-3-1-2-4-8-13)12-14-9-5-6-10-16(14)18(19)20/h5-6,9-10,13,15H,1-4,7-8,11-12H2.
What are the key properties of [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane?
[2-chloro-3-(2-nitrophenyl)propyl]cycloheptane has a molecular weight of 295.81 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(2-nitrophenyl)propyl]cycloheptane is sourced from PubChem (CID 114458957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).