9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde

C15H20ClNO2 — CID 166553337

IUPAC9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde
SMILESCc1cc(Cl)c2c(c1)CN(CC(C)C)C(C=O)CO2
InChIInChI=1S/C15H20ClNO2/c1-10(2)6-17-7-12-4-11(3)5-14(16)15(12)19-9-13(17)8-18/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyVXRBBONGYHATMG-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.07
Rot. Bonds3

About 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde

9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde (PubChem CID 166553337) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde.

Molecular Properties

Compound Name9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde
PubChem CID166553337
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde
SMILESCc1cc(Cl)c2c(c1)CN(CC(C)C)C(C=O)CO2
InChIInChI=1S/C15H20ClNO2/c1-10(2)6-17-7-12-4-11(3)5-14(16)15(12)19-9-13(17)8-18/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyVXRBBONGYHATMG-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde?
The IUPAC name of 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde (CID 166553337) is 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde.
What is the SMILES notation for 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde?
The canonical SMILES for 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde is Cc1cc(Cl)c2c(c1)CN(CC(C)C)C(C=O)CO2.
What is the InChIKey of 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde?
The InChIKey is VXRBBONGYHATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10(2)6-17-7-12-4-11(3)5-14(16)15(12)19-9-13(17)8-18/h4-5,8,10,13H,6-7,9H2,1-3H3.
What are the key properties of 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde?
9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde has a molecular weight of 281.78 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-methyl-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-3-carbaldehyde is sourced from PubChem (CID 166553337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).