(3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde

C8H13NO — CID 156840866

IUPAC(3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde
SMILESC[C@H]1C=CC[C@@H](C=O)CN1
InChIInChI=1S/C8H13NO/c1-7-3-2-4-8(6-10)5-9-7/h2-3,6-9H,4-5H2,1H3/t7-,8+/m0/s1
InChIKeyBMCANFZWMORSRH-JGVFFNPUSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds1

About (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde

(3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde (PubChem CID 156840866) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde
PubChem CID156840866
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde
SMILESC[C@H]1C=CC[C@@H](C=O)CN1
InChIInChI=1S/C8H13NO/c1-7-3-2-4-8(6-10)5-9-7/h2-3,6-9H,4-5H2,1H3/t7-,8+/m0/s1
InChIKeyBMCANFZWMORSRH-JGVFFNPUSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde?
The IUPAC name of (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde (CID 156840866) is (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde.
What is the SMILES notation for (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde?
The canonical SMILES for (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde is C[C@H]1C=CC[C@@H](C=O)CN1.
What is the InChIKey of (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde?
The InChIKey is BMCANFZWMORSRH-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-3-2-4-8(6-10)5-9-7/h2-3,6-9H,4-5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde?
(3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-7-methyl-2,3,4,7-tetrahydro-1H-azepine-3-carbaldehyde is sourced from PubChem (CID 156840866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).