N-(diaminomethylidene)benzamide;hydrochloride

C8H10ClN3O — CID 45050329

IUPACN-(diaminomethylidene)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccccc1
InChIInChI=1S/C8H9N3O.ClH/c9-8(10)11-7(12)6-4-2-1-3-5-6;/h1-5H,(H4,9,10,11,12);1H
InChIKeyTVAWJXOBZYWQNX-UHFFFAOYSA-N
MW199.64 g/mol
LogP0.52
Rot. Bonds1

About N-(diaminomethylidene)benzamide;hydrochloride

N-(diaminomethylidene)benzamide;hydrochloride (PubChem CID 45050329) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is N-(diaminomethylidene)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)benzamide;hydrochloride
PubChem CID45050329
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC NameN-(diaminomethylidene)benzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccccc1
InChIInChI=1S/C8H9N3O.ClH/c9-8(10)11-7(12)6-4-2-1-3-5-6;/h1-5H,(H4,9,10,11,12);1H
InChIKeyTVAWJXOBZYWQNX-UHFFFAOYSA-N
XLogP0.52
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 N-(diaminomethylidene)benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)benzamide;hydrochloride (CID 45050329) is N-(diaminomethylidene)benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)benzamide;hydrochloride is Cl.NC(N)=NC(=O)c1ccccc1.
What is the InChIKey of N-(diaminomethylidene)benzamide;hydrochloride?
The InChIKey is TVAWJXOBZYWQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O.ClH/c9-8(10)11-7(12)6-4-2-1-3-5-6;/h1-5H,(H4,9,10,11,12);1H.
What are the key properties of N-(diaminomethylidene)benzamide;hydrochloride?
N-(diaminomethylidene)benzamide;hydrochloride has a molecular weight of 199.64 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)benzamide;hydrochloride is sourced from PubChem (CID 45050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).