benzene;isocyanic acid

C16H16N4O4 — CID 173039584

IUPACbenzene;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.N=C=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.4CHNO/c2*1-2-4-6-5-3-1;4*2-1-3/h2*1-6H;4*2H
InChIKeyLOVCCASUAHKEHP-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.98
Rot. Bonds

About benzene;isocyanic acid

benzene;isocyanic acid (PubChem CID 173039584) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is benzene;isocyanic acid.

Molecular Properties

Compound Namebenzene;isocyanic acid
PubChem CID173039584
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namebenzene;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.N=C=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.4CHNO/c2*1-2-4-6-5-3-1;4*2-1-3/h2*1-6H;4*2H
InChIKeyLOVCCASUAHKEHP-UHFFFAOYSA-N
XLogP2.98
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze benzene;isocyanic acid with MolForge

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

Launch Full Analysis

Related Compounds

benzene;isocyanic acid;methane
CID 172692498
benzene;isocyanic acid;methane;sulfane
CID 173078683
benzene;isocyanic acid;propane
CID 174890034
benzene;fluoroform;isocyanic acid;oxophosphanium
CID 173453791
isocyanic acid;hydrate
CID 19755102
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;trihydrochloride
CID 172863898
isocyanic acid;nickel
CID 88815088
isocyanic acid;zirconium
CID 173007129

Frequently Asked Questions

What is the IUPAC name of benzene;isocyanic acid?
The IUPAC name of benzene;isocyanic acid (CID 173039584) is benzene;isocyanic acid.
What is the SMILES notation for benzene;isocyanic acid?
The canonical SMILES for benzene;isocyanic acid is N=C=O.N=C=O.N=C=O.N=C=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;isocyanic acid?
The InChIKey is LOVCCASUAHKEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.4CHNO/c2*1-2-4-6-5-3-1;4*2-1-3/h2*1-6H;4*2H.
What are the key properties of benzene;isocyanic acid?
benzene;isocyanic acid has a molecular weight of 328.33 g/mol, XLogP of 2.98, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;isocyanic acid is sourced from PubChem (CID 173039584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).