2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile

C16H13N3 — CID 86092413

IUPAC2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile
SMILESCc1ccc2[nH]c3c(c2c1)CCCC3=C(C#N)C#N
InChIInChI=1S/C16H13N3/c1-10-5-6-15-14(7-10)13-4-2-3-12(16(13)19-15)11(8-17)9-18/h5-7,19H,2-4H2,1H3
InChIKeyAAIQTOVOIYCCNW-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.61
Rot. Bonds

About 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile

2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile (PubChem CID 86092413) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile
PubChem CID86092413
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile
SMILESCc1ccc2[nH]c3c(c2c1)CCCC3=C(C#N)C#N
InChIInChI=1S/C16H13N3/c1-10-5-6-15-14(7-10)13-4-2-3-12(16(13)19-15)11(8-17)9-18/h5-7,19H,2-4H2,1H3
InChIKeyAAIQTOVOIYCCNW-UHFFFAOYSA-N
XLogP3.61
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile?
The IUPAC name of 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile (CID 86092413) is 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile is Cc1ccc2[nH]c3c(c2c1)CCCC3=C(C#N)C#N.
What is the InChIKey of 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile?
The InChIKey is AAIQTOVOIYCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-10-5-6-15-14(7-10)13-4-2-3-12(16(13)19-15)11(8-17)9-18/h5-7,19H,2-4H2,1H3.
What are the key properties of 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile?
2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile has a molecular weight of 247.30 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,3,4,9-tetrahydrocarbazol-1-ylidene)propanedinitrile is sourced from PubChem (CID 86092413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).