2,3-diisocyanato-1-methylnaphthalene

C13H8N2O2 — CID 54279520

IUPAC2,3-diisocyanato-1-methylnaphthalene
SMILESCc1c(N=C=O)c(N=C=O)cc2ccccc12
InChIInChI=1S/C13H8N2O2/c1-9-11-5-3-2-4-10(11)6-12(14-7-16)13(9)15-8-17/h2-6H,1H3
InChIKeyRPUVITOGCTVKMO-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds2

About 2,3-diisocyanato-1-methylnaphthalene

2,3-diisocyanato-1-methylnaphthalene (PubChem CID 54279520) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2,3-diisocyanato-1-methylnaphthalene.

Molecular Properties

Compound Name2,3-diisocyanato-1-methylnaphthalene
PubChem CID54279520
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name2,3-diisocyanato-1-methylnaphthalene
SMILESCc1c(N=C=O)c(N=C=O)cc2ccccc12
InChIInChI=1S/C13H8N2O2/c1-9-11-5-3-2-4-10(11)6-12(14-7-16)13(9)15-8-17/h2-6H,1H3
InChIKeyRPUVITOGCTVKMO-UHFFFAOYSA-N
XLogP3.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
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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Related Compounds

1,2-diisocyanatochrysene
CID 87779378
3,4-diisocyanato-2-methylphenol
CID 23295090
1,4-diisocyanatonaphthalene
CID 11948529
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
2,4-diisocyanatoquinoline
CID 119090392
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
1-isocyanato-4-(2-isocyanatophenyl)-2,3,5,6-tetramethylbenzene
CID 172817632
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944
lithium;hydride;9-methylanthracene
CID 174773747
ethane;9-methylanthracene;naphthalene
CID 161226057
2,3-diisocyanatonaphthalene-1,5-diamine
CID 141086490

Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyanato-1-methylnaphthalene?
The IUPAC name of 2,3-diisocyanato-1-methylnaphthalene (CID 54279520) is 2,3-diisocyanato-1-methylnaphthalene.
What is the SMILES notation for 2,3-diisocyanato-1-methylnaphthalene?
The canonical SMILES for 2,3-diisocyanato-1-methylnaphthalene is Cc1c(N=C=O)c(N=C=O)cc2ccccc12.
What is the InChIKey of 2,3-diisocyanato-1-methylnaphthalene?
The InChIKey is RPUVITOGCTVKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c1-9-11-5-3-2-4-10(11)6-12(14-7-16)13(9)15-8-17/h2-6H,1H3.
What are the key properties of 2,3-diisocyanato-1-methylnaphthalene?
2,3-diisocyanato-1-methylnaphthalene has a molecular weight of 224.22 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyanato-1-methylnaphthalene is sourced from PubChem (CID 54279520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).