5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile

C13H15ClN2O2 — CID 115500802

IUPAC5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile
SMILESCC(C)CC(Cl)Cc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H15ClN2O2/c1-9(2)5-12(14)7-10-3-4-13(16(17)18)11(6-10)8-15/h3-4,6,9,12H,5,7H2,1-2H3
InChIKeyAOWFBLCHEATAED-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.66
Rot. Bonds5

About 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile

5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile (PubChem CID 115500802) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile
PubChem CID115500802
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile
SMILESCC(C)CC(Cl)Cc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H15ClN2O2/c1-9(2)5-12(14)7-10-3-4-13(16(17)18)11(6-10)8-15/h3-4,6,9,12H,5,7H2,1-2H3
InChIKeyAOWFBLCHEATAED-UHFFFAOYSA-N
XLogP3.66
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

5-[4-methyl-2-(methylamino)pentyl]-2-nitrobenzonitrile
CID 115500761
5-(2-bromo-3,3-dimethylbutyl)-2-nitrobenzonitrile
CID 115500794
5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
CID 115500800
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
N-[5-(2-methylpropyl)-2-nitrophenyl]thiohydroxylamine
CID 57072672
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile (CID 115500802) is 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile is CC(C)CC(Cl)Cc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile?
The InChIKey is AOWFBLCHEATAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-9(2)5-12(14)7-10-3-4-13(16(17)18)11(6-10)8-15/h3-4,6,9,12H,5,7H2,1-2H3.
What are the key properties of 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile?
5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile has a molecular weight of 266.73 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).