1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile

C15H17ClN2O2 — CID 65390504

IUPAC1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2c(Cl)cccc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-13-6-5-7-14(18(19)20)12(13)10-15(11-17)8-3-1-2-4-9-15/h5-7H,1-4,8-10H2
InChIKeyIUXUREZIFGLBEL-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.65
Rot. Bonds3

About 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile

1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 65390504) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID65390504
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2c(Cl)cccc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H17ClN2O2/c16-13-6-5-7-14(18(19)20)12(13)10-15(11-17)8-3-1-2-4-9-15/h5-7H,1-4,8-10H2
InChIKeyIUXUREZIFGLBEL-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-[(2-chloro-6-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377250
1-[(2-chloro-6-fluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65377639
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389724
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
1-[(5-fluoro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390110
3-[(2-chloro-6-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 63746505
2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
CID 63747342
3-[(2-chloro-6-nitrophenyl)methoxy]-3-methylpiperidine
CID 107385790

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile (CID 65390504) is 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2c(Cl)cccc2[N+](=O)[O-])CCCCCC1.
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is IUXUREZIFGLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-13-6-5-7-14(18(19)20)12(13)10-15(11-17)8-3-1-2-4-9-15/h5-7H,1-4,8-10H2.
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile?
1-[(2-chloro-6-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-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65390504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).