N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide

C9H12N4 — CID 176539674

IUPACN-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide
SMILES[H]/N=C(\N/N=C\N)C1=CC=CC=CC1
InChIInChI=1S/C9H12N4/c10-7-12-13-9(11)8-5-3-1-2-4-6-8/h1-5,7H,6H2,(H2,10,12)(H2,11,13)
InChIKeySNJGFSCMIIZKCL-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.90
Rot. Bonds2

About N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide

N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide (PubChem CID 176539674) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide.

Molecular Properties

Compound NameN-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide
PubChem CID176539674
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide
SMILES[H]/N=C(\N/N=C\N)C1=CC=CC=CC1
InChIInChI=1S/C9H12N4/c10-7-12-13-9(11)8-5-3-1-2-4-6-8/h1-5,7H,6H2,(H2,10,12)(H2,11,13)
InChIKeySNJGFSCMIIZKCL-UHFFFAOYSA-N
XLogP0.90
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide?
The IUPAC name of N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide (CID 176539674) is N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide.
What is the SMILES notation for N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide?
The canonical SMILES for N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide is [H]/N=C(\N/N=C\N)C1=CC=CC=CC1.
What is the InChIKey of N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide?
The InChIKey is SNJGFSCMIIZKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c10-7-12-13-9(11)8-5-3-1-2-4-6-8/h1-5,7H,6H2,(H2,10,12)(H2,11,13).
What are the key properties of N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide?
N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide has a molecular weight of 176.22 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-aminomethylideneamino]cyclohepta-1,3,5-triene-1-carboximidamide is sourced from PubChem (CID 176539674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).