N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide

C12H15NO2 — CID 3043713

IUPACN-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
SMILESCc1ccc2c(c1)C(NC=O)CCCO2
InChIInChI=1S/C12H15NO2/c1-9-4-5-12-10(7-9)11(13-8-14)3-2-6-15-12/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,14)
InChIKeyABKCRQCDLGFNJK-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.95
Rot. Bonds2

About N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide

N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide (PubChem CID 3043713) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide.

Molecular Properties

Compound NameN-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
PubChem CID3043713
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC NameN-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
SMILESCc1ccc2c(c1)C(NC=O)CCCO2
InChIInChI=1S/C12H15NO2/c1-9-4-5-12-10(7-9)11(13-8-14)3-2-6-15-12/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,14)
InChIKeyABKCRQCDLGFNJK-UHFFFAOYSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.95
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 N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
The IUPAC name of N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide (CID 3043713) is N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide.
What is the SMILES notation for N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
The canonical SMILES for N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide is Cc1ccc2c(c1)C(NC=O)CCCO2.
What is the InChIKey of N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
The InChIKey is ABKCRQCDLGFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-5-12-10(7-9)11(13-8-14)3-2-6-15-12/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,14).
What are the key properties of N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide has a molecular weight of 205.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide is sourced from PubChem (CID 3043713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).