isocyanic acid;naphthalene

C12H10N2O2 — CID 87060346

IUPACisocyanic acid;naphthalene
SMILESN=C=O.N=C=O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.2CHNO/c1-2-6-10-8-4-3-7-9(10)5-1;2*2-1-3/h1-8H;2*2H
InChIKeyWWEXBGFSEVKZNE-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.64
Rot. Bonds

About isocyanic acid;naphthalene

isocyanic acid;naphthalene (PubChem CID 87060346) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is isocyanic acid;naphthalene.

Molecular Properties

Compound Nameisocyanic acid;naphthalene
PubChem CID87060346
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Nameisocyanic acid;naphthalene
SMILESN=C=O.N=C=O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.2CHNO/c1-2-6-10-8-4-3-7-9(10)5-1;2*2-1-3/h1-8H;2*2H
InChIKeyWWEXBGFSEVKZNE-UHFFFAOYSA-N
XLogP2.64
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;naphthalene?
The IUPAC name of isocyanic acid;naphthalene (CID 87060346) is isocyanic acid;naphthalene.
What is the SMILES notation for isocyanic acid;naphthalene?
The canonical SMILES for isocyanic acid;naphthalene is N=C=O.N=C=O.c1ccc2ccccc2c1.
What is the InChIKey of isocyanic acid;naphthalene?
The InChIKey is WWEXBGFSEVKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.2CHNO/c1-2-6-10-8-4-3-7-9(10)5-1;2*2-1-3/h1-8H;2*2H.
What are the key properties of isocyanic acid;naphthalene?
isocyanic acid;naphthalene has a molecular weight of 214.22 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;naphthalene is sourced from PubChem (CID 87060346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).