ethane;isocyanic acid;1-methylbiphenylene

C19H20N4O4 — CID 175304492

IUPACethane;isocyanic acid;1-methylbiphenylene
SMILESCC.Cc1cccc2c1-c1ccccc1-2.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C13H10.C2H6.4CHNO/c1-9-5-4-8-12-10-6-2-3-7-11(10)13(9)12;1-2;4*2-1-3/h2-8H,1H3;1-2H3;4*2H
InChIKeyUTCHBOKYDJWKFO-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.27
Rot. Bonds

About ethane;isocyanic acid;1-methylbiphenylene

ethane;isocyanic acid;1-methylbiphenylene (PubChem CID 175304492) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethane;isocyanic acid;1-methylbiphenylene.

Molecular Properties

Compound Nameethane;isocyanic acid;1-methylbiphenylene
PubChem CID175304492
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nameethane;isocyanic acid;1-methylbiphenylene
SMILESCC.Cc1cccc2c1-c1ccccc1-2.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C13H10.C2H6.4CHNO/c1-9-5-4-8-12-10-6-2-3-7-11(10)13(9)12;1-2;4*2-1-3/h2-8H,1H3;1-2H3;4*2H
InChIKeyUTCHBOKYDJWKFO-UHFFFAOYSA-N
XLogP4.27
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.27
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;isocyanic acid;1-methylbiphenylene?
The IUPAC name of ethane;isocyanic acid;1-methylbiphenylene (CID 175304492) is ethane;isocyanic acid;1-methylbiphenylene.
What is the SMILES notation for ethane;isocyanic acid;1-methylbiphenylene?
The canonical SMILES for ethane;isocyanic acid;1-methylbiphenylene is CC.Cc1cccc2c1-c1ccccc1-2.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of ethane;isocyanic acid;1-methylbiphenylene?
The InChIKey is UTCHBOKYDJWKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C2H6.4CHNO/c1-9-5-4-8-12-10-6-2-3-7-11(10)13(9)12;1-2;4*2-1-3/h2-8H,1H3;1-2H3;4*2H.
What are the key properties of ethane;isocyanic acid;1-methylbiphenylene?
ethane;isocyanic acid;1-methylbiphenylene has a molecular weight of 368.39 g/mol, XLogP of 4.27, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid;1-methylbiphenylene is sourced from PubChem (CID 175304492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).