1-(diisocyanatomethyl)naphthalene

C13H8N2O2 — CID 18793194

IUPAC1-(diisocyanatomethyl)naphthalene
SMILESO=C=NC(N=C=O)c1cccc2ccccc12
InChIInChI=1S/C13H8N2O2/c16-8-14-13(15-9-17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H
InChIKeyGGMFZKQJNPNNRS-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.51
Rot. Bonds3

About 1-(diisocyanatomethyl)naphthalene

1-(diisocyanatomethyl)naphthalene (PubChem CID 18793194) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(diisocyanatomethyl)naphthalene.

Molecular Properties

Compound Name1-(diisocyanatomethyl)naphthalene
PubChem CID18793194
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Name1-(diisocyanatomethyl)naphthalene
SMILESO=C=NC(N=C=O)c1cccc2ccccc12
InChIInChI=1S/C13H8N2O2/c16-8-14-13(15-9-17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H
InChIKeyGGMFZKQJNPNNRS-UHFFFAOYSA-N
XLogP2.51
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.51
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

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(1S)-2-chloro-1-naphthalen-1-ylethanol
CID 68839318
1-naphthalen-1-ylprop-2-yn-1-ol
CID 12661155
N-(1-naphthalen-1-ylethyl)methanimine
CID 90898908
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
CID 174906138
CID 174906138
6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol
CID 54009647
1-(4-isocyanatophenyl)naphthalene
CID 169352186
(2S)-2-naphthalen-1-ylbutanenitrile
CID 132595059
dihydroxy(oxo)phosphanium;1-propan-2-ylnaphthalene
CID 68581235
sodium dinaphthalen-1-ylmethanesulfonate
CID 23674026

Frequently Asked Questions

What is the IUPAC name of 1-(diisocyanatomethyl)naphthalene?
The IUPAC name of 1-(diisocyanatomethyl)naphthalene (CID 18793194) is 1-(diisocyanatomethyl)naphthalene.
What is the SMILES notation for 1-(diisocyanatomethyl)naphthalene?
The canonical SMILES for 1-(diisocyanatomethyl)naphthalene is O=C=NC(N=C=O)c1cccc2ccccc12.
What is the InChIKey of 1-(diisocyanatomethyl)naphthalene?
The InChIKey is GGMFZKQJNPNNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c16-8-14-13(15-9-17)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H.
What are the key properties of 1-(diisocyanatomethyl)naphthalene?
1-(diisocyanatomethyl)naphthalene has a molecular weight of 224.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diisocyanatomethyl)naphthalene is sourced from PubChem (CID 18793194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).