1,2-dihydropyridine-5-carbaldehyde;hydrate

C6H9NO2 — CID 172777993

IUPAC1,2-dihydropyridine-5-carbaldehyde;hydrate
SMILESO.O=CC1=CNCC=C1
InChIInChI=1S/C6H7NO.H2O/c8-5-6-2-1-3-7-4-6;/h1-2,4-5,7H,3H2;1H2
InChIKeyBRRDEYPKNUSOQC-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.60
Rot. Bonds1

About 1,2-dihydropyridine-5-carbaldehyde;hydrate

1,2-dihydropyridine-5-carbaldehyde;hydrate (PubChem CID 172777993) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1,2-dihydropyridine-5-carbaldehyde;hydrate.

Molecular Properties

Compound Name1,2-dihydropyridine-5-carbaldehyde;hydrate
PubChem CID172777993
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1,2-dihydropyridine-5-carbaldehyde;hydrate
SMILESO.O=CC1=CNCC=C1
InChIInChI=1S/C6H7NO.H2O/c8-5-6-2-1-3-7-4-6;/h1-2,4-5,7H,3H2;1H2
InChIKeyBRRDEYPKNUSOQC-UHFFFAOYSA-N
XLogP-0.60
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridine-5-carbaldehyde;hydrate?
The IUPAC name of 1,2-dihydropyridine-5-carbaldehyde;hydrate (CID 172777993) is 1,2-dihydropyridine-5-carbaldehyde;hydrate.
What is the SMILES notation for 1,2-dihydropyridine-5-carbaldehyde;hydrate?
The canonical SMILES for 1,2-dihydropyridine-5-carbaldehyde;hydrate is O.O=CC1=CNCC=C1.
What is the InChIKey of 1,2-dihydropyridine-5-carbaldehyde;hydrate?
The InChIKey is BRRDEYPKNUSOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.H2O/c8-5-6-2-1-3-7-4-6;/h1-2,4-5,7H,3H2;1H2.
What are the key properties of 1,2-dihydropyridine-5-carbaldehyde;hydrate?
1,2-dihydropyridine-5-carbaldehyde;hydrate has a molecular weight of 127.14 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridine-5-carbaldehyde;hydrate is sourced from PubChem (CID 172777993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).