(1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide

C7H10BrNO2 — CID 174332733

IUPAC(1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide
SMILESBr.CN1C=CC=CC1=C=O.O
InChIInChI=1S/C7H7NO.BrH.H2O/c1-8-5-3-2-4-7(8)6-9;;/h2-5H,1H3;1H;1H2
InChIKeyQOXYLRPFOQGOQZ-UHFFFAOYSA-N
MW220.07 g/mol
LogP0.47
Rot. Bonds

About (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide

(1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide (PubChem CID 174332733) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide.

Molecular Properties

Compound Name(1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide
PubChem CID174332733
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name(1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide
SMILESBr.CN1C=CC=CC1=C=O.O
InChIInChI=1S/C7H7NO.BrH.H2O/c1-8-5-3-2-4-7(8)6-9;;/h2-5H,1H3;1H;1H2
InChIKeyQOXYLRPFOQGOQZ-UHFFFAOYSA-N
XLogP0.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide?
The IUPAC name of (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide (CID 174332733) is (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide.
What is the SMILES notation for (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide?
The canonical SMILES for (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide is Br.CN1C=CC=CC1=C=O.O.
What is the InChIKey of (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide?
The InChIKey is QOXYLRPFOQGOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.BrH.H2O/c1-8-5-3-2-4-7(8)6-9;;/h2-5H,1H3;1H;1H2.
What are the key properties of (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide?
(1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide has a molecular weight of 220.07 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-pyridinylidene)methanone;hydrate;hydrobromide is sourced from PubChem (CID 174332733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).