3-butyl-4-nitrobenzonitrile

C11H12N2O2 — CID 121217279

IUPAC3-butyl-4-nitrobenzonitrile
SMILESCCCCc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O2/c1-2-3-4-10-7-9(8-12)5-6-11(10)13(14)15/h5-7H,2-4H2,1H3
InChIKeyZINDAQXWAFKABW-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.81
Rot. Bonds4

About 3-butyl-4-nitrobenzonitrile

3-butyl-4-nitrobenzonitrile (PubChem CID 121217279) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-butyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-butyl-4-nitrobenzonitrile
PubChem CID121217279
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-butyl-4-nitrobenzonitrile
SMILESCCCCc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O2/c1-2-3-4-10-7-9(8-12)5-6-11(10)13(14)15/h5-7H,2-4H2,1H3
InChIKeyZINDAQXWAFKABW-UHFFFAOYSA-N
XLogP2.81
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.81
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

2,4-dibutyl-1-nitrobenzene
CID 11207075
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-amino-3-butylbenzonitrile
CID 165437908
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
3-amino-4-nitrobenzonitrile
CID 11491982
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-amino-3-nitrobenzonitrile
CID 595901
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
4-butyl-2-chloro-5-nitrophenol
CID 174519541

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-nitrobenzonitrile?
The IUPAC name of 3-butyl-4-nitrobenzonitrile (CID 121217279) is 3-butyl-4-nitrobenzonitrile.
What is the SMILES notation for 3-butyl-4-nitrobenzonitrile?
The canonical SMILES for 3-butyl-4-nitrobenzonitrile is CCCCc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-butyl-4-nitrobenzonitrile?
The InChIKey is ZINDAQXWAFKABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-3-4-10-7-9(8-12)5-6-11(10)13(14)15/h5-7H,2-4H2,1H3.
What are the key properties of 3-butyl-4-nitrobenzonitrile?
3-butyl-4-nitrobenzonitrile has a molecular weight of 204.23 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-nitrobenzonitrile is sourced from PubChem (CID 121217279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).