7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile

C7H3ClN2 — CID 166655080

IUPAC7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile
SMILESN#CC1=CN=C(Cl)C=C=C1
InChIInChI=1S/C7H3ClN2/c8-7-3-1-2-6(4-9)5-10-7/h2-3,5H
InChIKeyVUDBBQDGZDZVFJ-UHFFFAOYSA-N
MW150.57 g/mol
LogP1.76
Rot. Bonds

About 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile

7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile (PubChem CID 166655080) has the molecular formula C7H3ClN2 and a molecular weight of 150.57 g/mol. Its IUPAC name is 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile.

Molecular Properties

Compound Name7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile
PubChem CID166655080
Molecular FormulaC7H3ClN2
Molecular Weight150.57 g/mol
Exact Mass150.00
IUPAC Name7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile
SMILESN#CC1=CN=C(Cl)C=C=C1
InChIInChI=1S/C7H3ClN2/c8-7-3-1-2-6(4-9)5-10-7/h2-3,5H
InChIKeyVUDBBQDGZDZVFJ-UHFFFAOYSA-N
XLogP1.76
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.57
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile?
The IUPAC name of 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile (CID 166655080) is 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile.
What is the SMILES notation for 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile?
The canonical SMILES for 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile is N#CC1=CN=C(Cl)C=C=C1.
What is the InChIKey of 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile?
The InChIKey is VUDBBQDGZDZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2/c8-7-3-1-2-6(4-9)5-10-7/h2-3,5H.
What are the key properties of 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile?
7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile has a molecular weight of 150.57 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-azacyclohepta-2,4,5,7-tetraene-3-carbonitrile is sourced from PubChem (CID 166655080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).