3-(9-butylcarbazol-3-yl)prop-2-enenitrile

C19H18N2 — CID 174814508

IUPAC3-(9-butylcarbazol-3-yl)prop-2-enenitrile
SMILESCCCCn1c2ccccc2c2cc(C=CC#N)ccc21
InChIInChI=1S/C19H18N2/c1-2-3-13-21-18-9-5-4-8-16(18)17-14-15(7-6-12-20)10-11-19(17)21/h4-11,14H,2-3,13H2,1H3
InChIKeyNAHWFDJHLUAERZ-UHFFFAOYSA-N
MW274.37 g/mol
LogP5.13
Rot. Bonds4

About 3-(9-butylcarbazol-3-yl)prop-2-enenitrile

3-(9-butylcarbazol-3-yl)prop-2-enenitrile (PubChem CID 174814508) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(9-butylcarbazol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(9-butylcarbazol-3-yl)prop-2-enenitrile
PubChem CID174814508
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name3-(9-butylcarbazol-3-yl)prop-2-enenitrile
SMILESCCCCn1c2ccccc2c2cc(C=CC#N)ccc21
InChIInChI=1S/C19H18N2/c1-2-3-13-21-18-9-5-4-8-16(18)17-14-15(7-6-12-20)10-11-19(17)21/h4-11,14H,2-3,13H2,1H3
InChIKeyNAHWFDJHLUAERZ-UHFFFAOYSA-N
XLogP5.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9-butylcarbazol-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(9-butylcarbazol-3-yl)prop-2-enenitrile (CID 174814508) is 3-(9-butylcarbazol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(9-butylcarbazol-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(9-butylcarbazol-3-yl)prop-2-enenitrile is CCCCn1c2ccccc2c2cc(C=CC#N)ccc21.
What is the InChIKey of 3-(9-butylcarbazol-3-yl)prop-2-enenitrile?
The InChIKey is NAHWFDJHLUAERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c1-2-3-13-21-18-9-5-4-8-16(18)17-14-15(7-6-12-20)10-11-19(17)21/h4-11,14H,2-3,13H2,1H3.
What are the key properties of 3-(9-butylcarbazol-3-yl)prop-2-enenitrile?
3-(9-butylcarbazol-3-yl)prop-2-enenitrile has a molecular weight of 274.37 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-butylcarbazol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 174814508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).