ethane;2-isocyanatopyridine

C10H16N2O — CID 91297409

IUPACethane;2-isocyanatopyridine
SMILESCC.CC.O=C=Nc1ccccn1
InChIInChI=1S/C6H4N2O.2C2H6/c9-5-8-6-3-1-2-4-7-6;2*1-2/h1-4H;2*1-2H3
InChIKeyPLDUSRCEEAKOPH-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.10
Rot. Bonds1

About ethane;2-isocyanatopyridine

ethane;2-isocyanatopyridine (PubChem CID 91297409) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is ethane;2-isocyanatopyridine.

Molecular Properties

Compound Nameethane;2-isocyanatopyridine
PubChem CID91297409
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Nameethane;2-isocyanatopyridine
SMILESCC.CC.O=C=Nc1ccccn1
InChIInChI=1S/C6H4N2O.2C2H6/c9-5-8-6-3-1-2-4-7-6;2*1-2/h1-4H;2*1-2H3
InChIKeyPLDUSRCEEAKOPH-UHFFFAOYSA-N
XLogP3.10
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipyridin-2-yldiazene;osmium
CID 173074203
ethyl-methyl-oxo-pyridin-2-ylimino-λ6-sulfane
CID 125451134
isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine
CID 122690557
2-(1-isocyanatoethyl)pyridine
CID 21454518
propan-2-yl(pyridin-2-yl)diazene
CID 123501557
ethane;pyridin-2-ylmethanone;yttrium
CID 158599294
3-isocyanato-N,N-dimethylpyridin-2-amine
CID 164643508
ethyl (NZ)-N-pyridin-2-yliminocarbamate
CID 10773684
2-(2-isocyanatoethynyl)pyridine
CID 117264947
3-chloro-2-isocyanatopyridine
CID 83914112
2,2,4,4-tetramethyl-N-pyridin-2-ylpentan-3-imine
CID 160972528
methyl (1E)-N-pyridin-2-ylethanimidate
CID 14952135

Frequently Asked Questions

What is the IUPAC name of ethane;2-isocyanatopyridine?
The IUPAC name of ethane;2-isocyanatopyridine (CID 91297409) is ethane;2-isocyanatopyridine.
What is the SMILES notation for ethane;2-isocyanatopyridine?
The canonical SMILES for ethane;2-isocyanatopyridine is CC.CC.O=C=Nc1ccccn1.
What is the InChIKey of ethane;2-isocyanatopyridine?
The InChIKey is PLDUSRCEEAKOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O.2C2H6/c9-5-8-6-3-1-2-4-7-6;2*1-2/h1-4H;2*1-2H3.
What are the key properties of ethane;2-isocyanatopyridine?
ethane;2-isocyanatopyridine has a molecular weight of 180.25 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-isocyanatopyridine is sourced from PubChem (CID 91297409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).