N-phenylnitrous amide;hydrochloride

C6H7ClN2O — CID 141208995

IUPACN-phenylnitrous amide;hydrochloride
SMILESCl.O=NNc1ccccc1
InChIInChI=1S/C6H6N2O.ClH/c9-8-7-6-4-2-1-3-5-6;/h1-5H,(H,7,9);1H
InChIKeyBSYQLAKASZQYMN-UHFFFAOYSA-N
MW158.59 g/mol
LogP2.20
Rot. Bonds2

About N-phenylnitrous amide;hydrochloride

N-phenylnitrous amide;hydrochloride (PubChem CID 141208995) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is N-phenylnitrous amide;hydrochloride.

Molecular Properties

Compound NameN-phenylnitrous amide;hydrochloride
PubChem CID141208995
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC NameN-phenylnitrous amide;hydrochloride
SMILESCl.O=NNc1ccccc1
InChIInChI=1S/C6H6N2O.ClH/c9-8-7-6-4-2-1-3-5-6;/h1-5H,(H,7,9);1H
InChIKeyBSYQLAKASZQYMN-UHFFFAOYSA-N
XLogP2.20
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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-phenylnitrous amide;hydrochloride?
The IUPAC name of N-phenylnitrous amide;hydrochloride (CID 141208995) is N-phenylnitrous amide;hydrochloride.
What is the SMILES notation for N-phenylnitrous amide;hydrochloride?
The canonical SMILES for N-phenylnitrous amide;hydrochloride is Cl.O=NNc1ccccc1.
What is the InChIKey of N-phenylnitrous amide;hydrochloride?
The InChIKey is BSYQLAKASZQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O.ClH/c9-8-7-6-4-2-1-3-5-6;/h1-5H,(H,7,9);1H.
What are the key properties of N-phenylnitrous amide;hydrochloride?
N-phenylnitrous amide;hydrochloride has a molecular weight of 158.59 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylnitrous amide;hydrochloride is sourced from PubChem (CID 141208995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).