3,4-diisocyanato-6-phenylbenzene-1,2-diamine

C14H10N4O2 — CID 141306256

IUPAC3,4-diisocyanato-6-phenylbenzene-1,2-diamine
SMILESNc1c(-c2ccccc2)cc(N=C=O)c(N=C=O)c1N
InChIInChI=1S/C14H10N4O2/c15-12-10(9-4-2-1-3-5-9)6-11(17-7-19)14(13(12)16)18-8-20/h1-6H,15-16H2
InChIKeyYIRSCQHCKKCBFZ-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.45
Rot. Bonds3

About 3,4-diisocyanato-6-phenylbenzene-1,2-diamine

3,4-diisocyanato-6-phenylbenzene-1,2-diamine (PubChem CID 141306256) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3,4-diisocyanato-6-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name3,4-diisocyanato-6-phenylbenzene-1,2-diamine
PubChem CID141306256
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name3,4-diisocyanato-6-phenylbenzene-1,2-diamine
SMILESNc1c(-c2ccccc2)cc(N=C=O)c(N=C=O)c1N
InChIInChI=1S/C14H10N4O2/c15-12-10(9-4-2-1-3-5-9)6-11(17-7-19)14(13(12)16)18-8-20/h1-6H,15-16H2
InChIKeyYIRSCQHCKKCBFZ-UHFFFAOYSA-N
XLogP2.45
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-diisocyanato-1,3,5-triphenylbenzene
CID 175351835
1,1'-biphenyl;1,2-diisocyanato-3-phenylbenzene;hydrate
CID 22152539
3-chloro-1,2-diisocyanato-4-phenylbenzene
CID 140997642
2,3-diisocyanatonaphthalene-1,5-diamine
CID 141086490
1-isocyanato-2,3-diphenylbenzene
CID 154092434
1-isocyanato-4-phenylnaphthalene
CID 19844171
benzene;1,2-diisocyanatobenzene
CID 159551146
2-isocyanato-1-methyl-3-phenylbenzene
CID 141171995
3-isocyanato-1,2-dimethyl-4-phenylbenzene
CID 141258804
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
2-isocyanato-3,4-diphenylfuran
CID 12587784

Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanato-6-phenylbenzene-1,2-diamine?
The IUPAC name of 3,4-diisocyanato-6-phenylbenzene-1,2-diamine (CID 141306256) is 3,4-diisocyanato-6-phenylbenzene-1,2-diamine.
What is the SMILES notation for 3,4-diisocyanato-6-phenylbenzene-1,2-diamine?
The canonical SMILES for 3,4-diisocyanato-6-phenylbenzene-1,2-diamine is Nc1c(-c2ccccc2)cc(N=C=O)c(N=C=O)c1N.
What is the InChIKey of 3,4-diisocyanato-6-phenylbenzene-1,2-diamine?
The InChIKey is YIRSCQHCKKCBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c15-12-10(9-4-2-1-3-5-9)6-11(17-7-19)14(13(12)16)18-8-20/h1-6H,15-16H2.
What are the key properties of 3,4-diisocyanato-6-phenylbenzene-1,2-diamine?
3,4-diisocyanato-6-phenylbenzene-1,2-diamine has a molecular weight of 266.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diisocyanato-6-phenylbenzene-1,2-diamine is sourced from PubChem (CID 141306256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).