3-propylbenzonitrile

C10H11N — CID 18415311

IUPAC3-propylbenzonitrile
SMILESCCCc1cccc(C#N)c1
InChIInChI=1S/C10H11N/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,2,4H2,1H3
InChIKeyAJBMNDMITCOCOH-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.51
Rot. Bonds2

About 3-propylbenzonitrile

3-propylbenzonitrile (PubChem CID 18415311) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 3-propylbenzonitrile.

Molecular Properties

Compound Name3-propylbenzonitrile
PubChem CID18415311
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name3-propylbenzonitrile
SMILESCCCc1cccc(C#N)c1
InChIInChI=1S/C10H11N/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,2,4H2,1H3
InChIKeyAJBMNDMITCOCOH-UHFFFAOYSA-N
XLogP2.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(3-methylpentyl)benzonitrile
CID 57198276
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
3-but-3-ynylbenzonitrile
CID 54192305
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(phosphanylmethyl)benzonitrile
CID 143041927

Frequently Asked Questions

What is the IUPAC name of 3-propylbenzonitrile?
The IUPAC name of 3-propylbenzonitrile (CID 18415311) is 3-propylbenzonitrile.
What is the SMILES notation for 3-propylbenzonitrile?
The canonical SMILES for 3-propylbenzonitrile is CCCc1cccc(C#N)c1.
What is the InChIKey of 3-propylbenzonitrile?
The InChIKey is AJBMNDMITCOCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-propylbenzonitrile?
3-propylbenzonitrile has a molecular weight of 145.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylbenzonitrile is sourced from PubChem (CID 18415311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).