(3-nitrophenyl)cycloheptane

C13H17NO2 — CID 142001294

IUPAC(3-nitrophenyl)cycloheptane
SMILESO=[N+]([O-])c1cccc(C2CCCCCC2)c1
InChIInChI=1S/C13H17NO2/c15-14(16)13-9-5-8-12(10-13)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2
InChIKeyMHLCIHPKCPLRQZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP4.03
Rot. Bonds2

About (3-nitrophenyl)cycloheptane

(3-nitrophenyl)cycloheptane (PubChem CID 142001294) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3-nitrophenyl)cycloheptane.

Molecular Properties

Compound Name(3-nitrophenyl)cycloheptane
PubChem CID142001294
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3-nitrophenyl)cycloheptane
SMILESO=[N+]([O-])c1cccc(C2CCCCCC2)c1
InChIInChI=1S/C13H17NO2/c15-14(16)13-9-5-8-12(10-13)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2
InChIKeyMHLCIHPKCPLRQZ-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 51032703
2-(3-nitrophenyl)oxolan-3-amine
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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)cycloheptane?
The IUPAC name of (3-nitrophenyl)cycloheptane (CID 142001294) is (3-nitrophenyl)cycloheptane.
What is the SMILES notation for (3-nitrophenyl)cycloheptane?
The canonical SMILES for (3-nitrophenyl)cycloheptane is O=[N+]([O-])c1cccc(C2CCCCCC2)c1.
What is the InChIKey of (3-nitrophenyl)cycloheptane?
The InChIKey is MHLCIHPKCPLRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-14(16)13-9-5-8-12(10-13)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2.
What are the key properties of (3-nitrophenyl)cycloheptane?
(3-nitrophenyl)cycloheptane has a molecular weight of 219.28 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)cycloheptane is sourced from PubChem (CID 142001294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).