1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile

C15H17ClN2O2 — CID 65389724

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-13-6-5-12(14(9-13)18(19)20)10-15(11-17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2
InChIKeyBXPVRFWVRWNGQB-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.65
Rot. Bonds3

About 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile

1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 65389724) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID65389724
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2ccc(Cl)cc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-13-6-5-12(14(9-13)18(19)20)10-15(11-17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2
InChIKeyBXPVRFWVRWNGQB-UHFFFAOYSA-N
XLogP4.65
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 65402670
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
1-[(4-chloro-2-nitrophenyl)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 65413296
1-[(5-fluoro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390110
1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390504
1-[(4-bromo-2-nitrophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 114382754
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(4-chloro-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 65406091
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile (CID 65389724) is 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2ccc(Cl)cc2[N+](=O)[O-])CCCCCC1.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is BXPVRFWVRWNGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-13-6-5-12(14(9-13)18(19)20)10-15(11-17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 292.77 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65389724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).