benzene;isocyanic acid;1-methylbiphenylene

C21H18N2O2 — CID 174941745

IUPACbenzene;isocyanic acid;1-methylbiphenylene
SMILESCc1cccc2c1-c1ccccc1-2.N=C=O.N=C=O.c1ccccc1
InChIInChI=1S/C13H10.C6H6.2CHNO/c1-9-5-4-8-12-10-6-2-3-7-11(10)13(9)12;1-2-4-6-5-3-1;2*2-1-3/h2-8H,1H3;1-6H;2*2H
InChIKeyZWEJDZLOEBZWGV-UHFFFAOYSA-N
MW330.39 g/mol
LogP5.13
Rot. Bonds

About benzene;isocyanic acid;1-methylbiphenylene

benzene;isocyanic acid;1-methylbiphenylene (PubChem CID 174941745) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is benzene;isocyanic acid;1-methylbiphenylene.

Molecular Properties

Compound Namebenzene;isocyanic acid;1-methylbiphenylene
PubChem CID174941745
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namebenzene;isocyanic acid;1-methylbiphenylene
SMILESCc1cccc2c1-c1ccccc1-2.N=C=O.N=C=O.c1ccccc1
InChIInChI=1S/C13H10.C6H6.2CHNO/c1-9-5-4-8-12-10-6-2-3-7-11(10)13(9)12;1-2-4-6-5-3-1;2*2-1-3/h2-8H,1H3;1-6H;2*2H
InChIKeyZWEJDZLOEBZWGV-UHFFFAOYSA-N
XLogP5.13
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.39
LogP ≤ 55.13
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;1-methylbiphenylene?
The IUPAC name of benzene;isocyanic acid;1-methylbiphenylene (CID 174941745) is benzene;isocyanic acid;1-methylbiphenylene.
What is the SMILES notation for benzene;isocyanic acid;1-methylbiphenylene?
The canonical SMILES for benzene;isocyanic acid;1-methylbiphenylene is Cc1cccc2c1-c1ccccc1-2.N=C=O.N=C=O.c1ccccc1.
What is the InChIKey of benzene;isocyanic acid;1-methylbiphenylene?
The InChIKey is ZWEJDZLOEBZWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C6H6.2CHNO/c1-9-5-4-8-12-10-6-2-3-7-11(10)13(9)12;1-2-4-6-5-3-1;2*2-1-3/h2-8H,1H3;1-6H;2*2H.
What are the key properties of benzene;isocyanic acid;1-methylbiphenylene?
benzene;isocyanic acid;1-methylbiphenylene has a molecular weight of 330.39 g/mol, XLogP of 5.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;isocyanic acid;1-methylbiphenylene is sourced from PubChem (CID 174941745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).