(1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide

C9H12N2 — CID 177313194

IUPAC(1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide
SMILESCC1C=CC=CC1(C)NC#N
InChIInChI=1S/C9H12N2/c1-8-5-3-4-6-9(8,2)11-7-10/h3-6,8,11H,1-2H3
InChIKeyMRMYGVWLZUVKNF-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.58
Rot. Bonds1

About (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide

(1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide (PubChem CID 177313194) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide.

Molecular Properties

Compound Name(1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide
PubChem CID177313194
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name(1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide
SMILESCC1C=CC=CC1(C)NC#N
InChIInChI=1S/C9H12N2/c1-8-5-3-4-6-9(8,2)11-7-10/h3-6,8,11H,1-2H3
InChIKeyMRMYGVWLZUVKNF-UHFFFAOYSA-N
XLogP1.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide?
The IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide (CID 177313194) is (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide.
What is the SMILES notation for (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide?
The canonical SMILES for (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide is CC1C=CC=CC1(C)NC#N.
What is the InChIKey of (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide?
The InChIKey is MRMYGVWLZUVKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-8-5-3-4-6-9(8,2)11-7-10/h3-6,8,11H,1-2H3.
What are the key properties of (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide?
(1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide has a molecular weight of 148.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylcyclohexa-2,4-dien-1-yl)cyanamide is sourced from PubChem (CID 177313194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).