5-(3-chloropentan-2-yl)-2-nitrobenzonitrile

C12H13ClN2O2 — CID 115500800

IUPAC5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
SMILESCCC(Cl)C(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13ClN2O2/c1-3-11(13)8(2)9-4-5-12(15(16)17)10(6-9)7-14/h4-6,8,11H,3H2,1-2H3
InChIKeyITIMVKNYGPGGTK-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.59
Rot. Bonds4

About 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile

5-(3-chloropentan-2-yl)-2-nitrobenzonitrile (PubChem CID 115500800) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
PubChem CID115500800
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
SMILESCCC(Cl)C(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H13ClN2O2/c1-3-11(13)8(2)9-4-5-12(15(16)17)10(6-9)7-14/h4-6,8,11H,3H2,1-2H3
InChIKeyITIMVKNYGPGGTK-UHFFFAOYSA-N
XLogP3.59
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.59
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-(3-aminopentan-2-yl)-2-nitrobenzonitrile
CID 115500757
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
5-(2-chloro-4-methylpentyl)-2-nitrobenzonitrile
CID 115500802
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
2-(3-chloropentan-2-yl)-5-methyl-3-nitropyridine
CID 66278767
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
CID 103488128

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile (CID 115500800) is 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile is CCC(Cl)C(C)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile?
The InChIKey is ITIMVKNYGPGGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-11(13)8(2)9-4-5-12(15(16)17)10(6-9)7-14/h4-6,8,11H,3H2,1-2H3.
What are the key properties of 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile?
5-(3-chloropentan-2-yl)-2-nitrobenzonitrile has a molecular weight of 252.70 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropentan-2-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).