1,2-dimethoxybiphenylene;isocyanic acid

C16H14N2O4 — CID 87379313

IUPAC1,2-dimethoxybiphenylene;isocyanic acid
SMILESCOc1ccc2c(c1OC)-c1ccccc1-2.N=C=O.N=C=O
InChIInChI=1S/C14H12O2.2CHNO/c1-15-12-8-7-11-9-5-3-4-6-10(9)13(11)14(12)16-2;2*2-1-3/h3-8H,1-2H3;2*2H
InChIKeyIAESGUWDYRGJMP-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.15
Rot. Bonds2

About 1,2-dimethoxybiphenylene;isocyanic acid

1,2-dimethoxybiphenylene;isocyanic acid (PubChem CID 87379313) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1,2-dimethoxybiphenylene;isocyanic acid.

Molecular Properties

Compound Name1,2-dimethoxybiphenylene;isocyanic acid
PubChem CID87379313
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1,2-dimethoxybiphenylene;isocyanic acid
SMILESCOc1ccc2c(c1OC)-c1ccccc1-2.N=C=O.N=C=O
InChIInChI=1S/C14H12O2.2CHNO/c1-15-12-8-7-11-9-5-3-4-6-10(9)13(11)14(12)16-2;2*2-1-3/h3-8H,1-2H3;2*2H
InChIKeyIAESGUWDYRGJMP-UHFFFAOYSA-N
XLogP3.15
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,2-dimethoxybiphenylene;isocyanic acid?
The IUPAC name of 1,2-dimethoxybiphenylene;isocyanic acid (CID 87379313) is 1,2-dimethoxybiphenylene;isocyanic acid.
What is the SMILES notation for 1,2-dimethoxybiphenylene;isocyanic acid?
The canonical SMILES for 1,2-dimethoxybiphenylene;isocyanic acid is COc1ccc2c(c1OC)-c1ccccc1-2.N=C=O.N=C=O.
What is the InChIKey of 1,2-dimethoxybiphenylene;isocyanic acid?
The InChIKey is IAESGUWDYRGJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.2CHNO/c1-15-12-8-7-11-9-5-3-4-6-10(9)13(11)14(12)16-2;2*2-1-3/h3-8H,1-2H3;2*2H.
What are the key properties of 1,2-dimethoxybiphenylene;isocyanic acid?
1,2-dimethoxybiphenylene;isocyanic acid has a molecular weight of 298.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybiphenylene;isocyanic acid is sourced from PubChem (CID 87379313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).