6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile

C14H14N2O — CID 175052767

IUPAC6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(N)C=CC=C(c2ccccc2)C1C#N
InChIInChI=1S/C14H14N2O/c1-17-14(16)9-5-8-12(13(14)10-15)11-6-3-2-4-7-11/h2-9,13H,16H2,1H3
InChIKeyMJFJVUVTQAJNKZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.08
Rot. Bonds2

About 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile

6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175052767) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID175052767
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(N)C=CC=C(c2ccccc2)C1C#N
InChIInChI=1S/C14H14N2O/c1-17-14(16)9-5-8-12(13(14)10-15)11-6-3-2-4-7-11/h2-9,13H,16H2,1H3
InChIKeyMJFJVUVTQAJNKZ-UHFFFAOYSA-N
XLogP2.08
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 175052767) is 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile is COC1(N)C=CC=C(c2ccccc2)C1C#N.
What is the InChIKey of 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is MJFJVUVTQAJNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-17-14(16)9-5-8-12(13(14)10-15)11-6-3-2-4-7-11/h2-9,13H,16H2,1H3.
What are the key properties of 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile?
6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-methoxy-2-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175052767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).