2,7-dimethyl-2H-azepine-5-carbaldehyde

C9H11NO — CID 138509374

IUPAC2,7-dimethyl-2H-azepine-5-carbaldehyde
SMILESCC1=NC(C)C=CC(C=O)=C1
InChIInChI=1S/C9H11NO/c1-7-3-4-9(6-11)5-8(2)10-7/h3-7H,1-2H3
InChIKeyPPEAMBXSBOZOHO-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.53
Rot. Bonds1

About 2,7-dimethyl-2H-azepine-5-carbaldehyde

2,7-dimethyl-2H-azepine-5-carbaldehyde (PubChem CID 138509374) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2,7-dimethyl-2H-azepine-5-carbaldehyde.

Molecular Properties

Compound Name2,7-dimethyl-2H-azepine-5-carbaldehyde
PubChem CID138509374
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2,7-dimethyl-2H-azepine-5-carbaldehyde
SMILESCC1=NC(C)C=CC(C=O)=C1
InChIInChI=1S/C9H11NO/c1-7-3-4-9(6-11)5-8(2)10-7/h3-7H,1-2H3
InChIKeyPPEAMBXSBOZOHO-UHFFFAOYSA-N
XLogP1.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.53
H-Bond Donors ≤ 50
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 2,7-dimethyl-2H-azepine-5-carbaldehyde?
The IUPAC name of 2,7-dimethyl-2H-azepine-5-carbaldehyde (CID 138509374) is 2,7-dimethyl-2H-azepine-5-carbaldehyde.
What is the SMILES notation for 2,7-dimethyl-2H-azepine-5-carbaldehyde?
The canonical SMILES for 2,7-dimethyl-2H-azepine-5-carbaldehyde is CC1=NC(C)C=CC(C=O)=C1.
What is the InChIKey of 2,7-dimethyl-2H-azepine-5-carbaldehyde?
The InChIKey is PPEAMBXSBOZOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-7-3-4-9(6-11)5-8(2)10-7/h3-7H,1-2H3.
What are the key properties of 2,7-dimethyl-2H-azepine-5-carbaldehyde?
2,7-dimethyl-2H-azepine-5-carbaldehyde has a molecular weight of 149.19 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-2H-azepine-5-carbaldehyde is sourced from PubChem (CID 138509374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).