benzene;isocyanic acid;methane

C9H12N2O2 — CID 172692498

IUPACbenzene;isocyanic acid;methane
SMILESC.N=C=O.N=C=O.c1ccccc1
InChIInChI=1S/C6H6.2CHNO.CH4/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*2H;1H4
InChIKeyBWFXWVBNXDQDCY-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.12
Rot. Bonds

About benzene;isocyanic acid;methane

benzene;isocyanic acid;methane (PubChem CID 172692498) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is benzene;isocyanic acid;methane.

Molecular Properties

Compound Namebenzene;isocyanic acid;methane
PubChem CID172692498
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namebenzene;isocyanic acid;methane
SMILESC.N=C=O.N=C=O.c1ccccc1
InChIInChI=1S/C6H6.2CHNO.CH4/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*2H;1H4
InChIKeyBWFXWVBNXDQDCY-UHFFFAOYSA-N
XLogP2.12
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;isocyanic acid;methane?
The IUPAC name of benzene;isocyanic acid;methane (CID 172692498) is benzene;isocyanic acid;methane.
What is the SMILES notation for benzene;isocyanic acid;methane?
The canonical SMILES for benzene;isocyanic acid;methane is C.N=C=O.N=C=O.c1ccccc1.
What is the InChIKey of benzene;isocyanic acid;methane?
The InChIKey is BWFXWVBNXDQDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.2CHNO.CH4/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;2*2H;1H4.
What are the key properties of benzene;isocyanic acid;methane?
benzene;isocyanic acid;methane has a molecular weight of 180.21 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;isocyanic acid;methane is sourced from PubChem (CID 172692498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).