1,1'-biphenyl;chloro(diisocyanato)methane

C15H11ClN2O2 — CID 174916077

IUPAC1,1'-biphenyl;chloro(diisocyanato)methane
SMILESO=C=NC(Cl)N=C=O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C3HClN2O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;4-3(5-1-7)6-2-8/h1-10H;3H
InChIKeyGYHSPLNRPQTYPG-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.53
Rot. Bonds3

About 1,1'-biphenyl;chloro(diisocyanato)methane

1,1'-biphenyl;chloro(diisocyanato)methane (PubChem CID 174916077) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1,1'-biphenyl;chloro(diisocyanato)methane.

Molecular Properties

Compound Name1,1'-biphenyl;chloro(diisocyanato)methane
PubChem CID174916077
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name1,1'-biphenyl;chloro(diisocyanato)methane
SMILESO=C=NC(Cl)N=C=O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C3HClN2O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;4-3(5-1-7)6-2-8/h1-10H;3H
InChIKeyGYHSPLNRPQTYPG-UHFFFAOYSA-N
XLogP3.53
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
beryllium;1,1'-biphenyl;hydride
CID 173156439
benzene;tris(1,1'-biphenyl)
CID 162155747
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
dichloromethylbenzene;isocyanic acid
CID 88815786
dichloromethylbenzene;isocyanic acid
CID 88845451
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
CID 162140615
CID 162140615
1,1'-biphenyl;hydrofluoride
CID 67516975

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;chloro(diisocyanato)methane?
The IUPAC name of 1,1'-biphenyl;chloro(diisocyanato)methane (CID 174916077) is 1,1'-biphenyl;chloro(diisocyanato)methane.
What is the SMILES notation for 1,1'-biphenyl;chloro(diisocyanato)methane?
The canonical SMILES for 1,1'-biphenyl;chloro(diisocyanato)methane is O=C=NC(Cl)N=C=O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;chloro(diisocyanato)methane?
The InChIKey is GYHSPLNRPQTYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C3HClN2O2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;4-3(5-1-7)6-2-8/h1-10H;3H.
What are the key properties of 1,1'-biphenyl;chloro(diisocyanato)methane?
1,1'-biphenyl;chloro(diisocyanato)methane has a molecular weight of 286.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;chloro(diisocyanato)methane is sourced from PubChem (CID 174916077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).