isocyanic acid;4-methylpyridine

C7H8N2O — CID 174958459

IUPACisocyanic acid;4-methylpyridine
SMILESCc1ccncc1.N=C=O
InChIInChI=1S/C6H7N.CHNO/c1-6-2-4-7-5-3-6;2-1-3/h2-5H,1H3;2H
InChIKeyKQBYCJSMPXDMBN-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.29
Rot. Bonds

About isocyanic acid;4-methylpyridine

isocyanic acid;4-methylpyridine (PubChem CID 174958459) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is isocyanic acid;4-methylpyridine.

Molecular Properties

Compound Nameisocyanic acid;4-methylpyridine
PubChem CID174958459
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Nameisocyanic acid;4-methylpyridine
SMILESCc1ccncc1.N=C=O
InChIInChI=1S/C6H7N.CHNO/c1-6-2-4-7-5-3-6;2-1-3/h2-5H,1H3;2H
InChIKeyKQBYCJSMPXDMBN-UHFFFAOYSA-N
XLogP1.29
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;4-methylpyridine?
The IUPAC name of isocyanic acid;4-methylpyridine (CID 174958459) is isocyanic acid;4-methylpyridine.
What is the SMILES notation for isocyanic acid;4-methylpyridine?
The canonical SMILES for isocyanic acid;4-methylpyridine is Cc1ccncc1.N=C=O.
What is the InChIKey of isocyanic acid;4-methylpyridine?
The InChIKey is KQBYCJSMPXDMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.CHNO/c1-6-2-4-7-5-3-6;2-1-3/h2-5H,1H3;2H.
What are the key properties of isocyanic acid;4-methylpyridine?
isocyanic acid;4-methylpyridine has a molecular weight of 136.15 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;4-methylpyridine is sourced from PubChem (CID 174958459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).