1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine

C9H12N4 — CID 163862198

IUPAC1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine
SMILESCC1C=CC(/N=C(\N)NC#N)=CC1
InChIInChI=1S/C9H12N4/c1-7-2-4-8(5-3-7)13-9(11)12-6-10/h2,4-5,7H,3H2,1H3,(H3,11,12,13)
InChIKeyPDNHRADLTUJAFL-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.85
Rot. Bonds1

About 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine

1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine (PubChem CID 163862198) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine.

Molecular Properties

Compound Name1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine
PubChem CID163862198
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine
SMILESCC1C=CC(/N=C(\N)NC#N)=CC1
InChIInChI=1S/C9H12N4/c1-7-2-4-8(5-3-7)13-9(11)12-6-10/h2,4-5,7H,3H2,1H3,(H3,11,12,13)
InChIKeyPDNHRADLTUJAFL-UHFFFAOYSA-N
XLogP0.85
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
The IUPAC name of 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine (CID 163862198) is 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine.
What is the SMILES notation for 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
The canonical SMILES for 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine is CC1C=CC(/N=C(\N)NC#N)=CC1.
What is the InChIKey of 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
The InChIKey is PDNHRADLTUJAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-7-2-4-8(5-3-7)13-9(11)12-6-10/h2,4-5,7H,3H2,1H3,(H3,11,12,13).
What are the key properties of 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine?
1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine has a molecular weight of 176.22 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(4-methylcyclohexa-1,5-dien-1-yl)guanidine is sourced from PubChem (CID 163862198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).