2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile

C14H14N2 — CID 151237480

IUPAC2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile
SMILESN#CCC1(c2ccccc2)C=CC=CC1N
InChIInChI=1S/C14H14N2/c15-11-10-14(9-5-4-8-13(14)16)12-6-2-1-3-7-12/h1-9,13H,10,16H2
InChIKeyNPOZVHRIBYHHDA-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.29
Rot. Bonds2

About 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile

2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile (PubChem CID 151237480) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile
PubChem CID151237480
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile
SMILESN#CCC1(c2ccccc2)C=CC=CC1N
InChIInChI=1S/C14H14N2/c15-11-10-14(9-5-4-8-13(14)16)12-6-2-1-3-7-12/h1-9,13H,10,16H2
InChIKeyNPOZVHRIBYHHDA-UHFFFAOYSA-N
XLogP2.29
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile?
The IUPAC name of 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile (CID 151237480) is 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile?
The canonical SMILES for 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile is N#CCC1(c2ccccc2)C=CC=CC1N.
What is the InChIKey of 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile?
The InChIKey is NPOZVHRIBYHHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c15-11-10-14(9-5-4-8-13(14)16)12-6-2-1-3-7-12/h1-9,13H,10,16H2.
What are the key properties of 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile?
2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile has a molecular weight of 210.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile is sourced from PubChem (CID 151237480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).