2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde

C13H14BrNO — CID 106315177

IUPAC2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde
SMILESCC1=CCCN(c2ccc(C=O)c(Br)c2)C1
InChIInChI=1S/C13H14BrNO/c1-10-3-2-6-15(8-10)12-5-4-11(9-16)13(14)7-12/h3-5,7,9H,2,6,8H2,1H3
InChIKeyHPVZIPRTLRVUFL-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.42
Rot. Bonds2

About 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde

2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde (PubChem CID 106315177) has the molecular formula C13H14BrNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde
PubChem CID106315177
Molecular FormulaC13H14BrNO
Molecular Weight280.17 g/mol
Exact Mass279.03
IUPAC Name2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde
SMILESCC1=CCCN(c2ccc(C=O)c(Br)c2)C1
InChIInChI=1S/C13H14BrNO/c1-10-3-2-6-15(8-10)12-5-4-11(9-16)13(14)7-12/h3-5,7,9H,2,6,8H2,1H3
InChIKeyHPVZIPRTLRVUFL-UHFFFAOYSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?
The IUPAC name of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde (CID 106315177) is 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde.
What is the SMILES notation for 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?
The canonical SMILES for 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde is CC1=CCCN(c2ccc(C=O)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?
The InChIKey is HPVZIPRTLRVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-10-3-2-6-15(8-10)12-5-4-11(9-16)13(14)7-12/h3-5,7,9H,2,6,8H2,1H3.
What are the key properties of 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde?
2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde has a molecular weight of 280.17 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde is sourced from PubChem (CID 106315177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).