N-isocyanato-N-phenylnitrous amide

C7H5N3O2 — CID 172967685

IUPACN-isocyanato-N-phenylnitrous amide
SMILESO=C=NN(N=O)c1ccccc1
InChIInChI=1S/C7H5N3O2/c11-6-8-10(9-12)7-4-2-1-3-5-7/h1-5H
InChIKeyWGCNTCNGUSBQMI-UHFFFAOYSA-N
MW163.14 g/mol
LogP1.43
Rot. Bonds3

About N-isocyanato-N-phenylnitrous amide

N-isocyanato-N-phenylnitrous amide (PubChem CID 172967685) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is N-isocyanato-N-phenylnitrous amide.

Molecular Properties

Compound NameN-isocyanato-N-phenylnitrous amide
PubChem CID172967685
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC NameN-isocyanato-N-phenylnitrous amide
SMILESO=C=NN(N=O)c1ccccc1
InChIInChI=1S/C7H5N3O2/c11-6-8-10(9-12)7-4-2-1-3-5-7/h1-5H
InChIKeyWGCNTCNGUSBQMI-UHFFFAOYSA-N
XLogP1.43
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-isocyanato-N-phenylnitrous amide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-isocyanato-N-phenylnitrous amide?
The IUPAC name of N-isocyanato-N-phenylnitrous amide (CID 172967685) is N-isocyanato-N-phenylnitrous amide.
What is the SMILES notation for N-isocyanato-N-phenylnitrous amide?
The canonical SMILES for N-isocyanato-N-phenylnitrous amide is O=C=NN(N=O)c1ccccc1.
What is the InChIKey of N-isocyanato-N-phenylnitrous amide?
The InChIKey is WGCNTCNGUSBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c11-6-8-10(9-12)7-4-2-1-3-5-7/h1-5H.
What are the key properties of N-isocyanato-N-phenylnitrous amide?
N-isocyanato-N-phenylnitrous amide has a molecular weight of 163.14 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isocyanato-N-phenylnitrous amide is sourced from PubChem (CID 172967685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).