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

C11H12ClNO2 — CID 110477139

IUPACN-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
SMILESO=CNC1CCCOc2ccc(Cl)cc21
InChIInChI=1S/C11H12ClNO2/c12-8-3-4-11-9(6-8)10(13-7-14)2-1-5-15-11/h3-4,6-7,10H,1-2,5H2,(H,13,14)
InChIKeyXEFJLTFBQRUOGT-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.30
Rot. Bonds2

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

N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide (PubChem CID 110477139) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide.

Molecular Properties

Compound NameN-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
PubChem CID110477139
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC NameN-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
SMILESO=CNC1CCCOc2ccc(Cl)cc21
InChIInChI=1S/C11H12ClNO2/c12-8-3-4-11-9(6-8)10(13-7-14)2-1-5-15-11/h3-4,6-7,10H,1-2,5H2,(H,13,14)
InChIKeyXEFJLTFBQRUOGT-UHFFFAOYSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 64981565
(6-chloro-3,4-dihydro-2H-chromen-4-yl)hydrazine
CID 53403029
7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82241513
(R)-N-[(4R)-6-chloro-3,4-dihydro-2H-chromen-4-yl]-2-methylpropane-2-sulfinamide
CID 155789629
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686
6-chloro-3,4-dihydro-2H-chromen-4-ol
CID 15148408
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
CID 82246990
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
3-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1,1-diethylurea
CID 108742260
5-chloro-2,3-dihydro-1-benzofuran-3-carbaldehyde
CID 117201907
N-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-amine
CID 12851989

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
The IUPAC name of N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide (CID 110477139) is N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide.
What is the SMILES notation for N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
The canonical SMILES for N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide is O=CNC1CCCOc2ccc(Cl)cc21.
What is the InChIKey of N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
The InChIKey is XEFJLTFBQRUOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-8-3-4-11-9(6-8)10(13-7-14)2-1-5-15-11/h3-4,6-7,10H,1-2,5H2,(H,13,14).
What are the key properties of N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide?
N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide has a molecular weight of 225.68 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide is sourced from PubChem (CID 110477139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).