5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile

C12H12N2 — CID 139221321

IUPAC5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
SMILESN#CC1=C(N)c2ccccc2CCC1
InChIInChI=1S/C12H12N2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7H,3,5-6,14H2
InChIKeyGSOQXPMCFFJCKM-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.22
Rot. Bonds

About 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile

5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile (PubChem CID 139221321) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile.

Molecular Properties

Compound Name5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
PubChem CID139221321
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile
SMILESN#CC1=C(N)c2ccccc2CCC1
InChIInChI=1S/C12H12N2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7H,3,5-6,14H2
InChIKeyGSOQXPMCFFJCKM-UHFFFAOYSA-N
XLogP2.22
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
The IUPAC name of 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile (CID 139221321) is 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile.
What is the SMILES notation for 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
The canonical SMILES for 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile is N#CC1=C(N)c2ccccc2CCC1.
What is the InChIKey of 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
The InChIKey is GSOQXPMCFFJCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c13-8-10-6-3-5-9-4-1-2-7-11(9)12(10)14/h1-2,4,7H,3,5-6,14H2.
What are the key properties of 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile?
5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8,9-dihydro-7H-benzo[7]annulene-6-carbonitrile is sourced from PubChem (CID 139221321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).