O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine

C12H14ClNO3 — CID 117392276

IUPACO-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
SMILESNOCc1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C12H14ClNO3/c13-9-3-8(5-17-14)4-10-11(9)16-7-12(1-2-12)6-15-10/h3-4H,1-2,5-7,14H2
InChIKeyMDCOIGCYFXNPIM-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.28
Rot. Bonds2

About O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine

O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine (PubChem CID 117392276) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
PubChem CID117392276
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC NameO-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
SMILESNOCc1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C12H14ClNO3/c13-9-3-8(5-17-14)4-10-11(9)16-7-12(1-2-12)6-15-10/h3-4H,1-2,5-7,14H2
InChIKeyMDCOIGCYFXNPIM-UHFFFAOYSA-N
XLogP2.28
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332
4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
CID 117478048
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
CID 117450830
O-[(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117397786
O-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117303633
7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-ol
CID 84690726
1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
CID 117495717
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-2-carboxylate
CID 7630693
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452

Frequently Asked Questions

What is the IUPAC name of O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine?
The IUPAC name of O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine (CID 117392276) is O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine.
What is the SMILES notation for O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine?
The canonical SMILES for O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine is NOCc1cc(Cl)c2c(c1)OCC1(CC1)CO2.
What is the InChIKey of O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine?
The InChIKey is MDCOIGCYFXNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-3-8(5-17-14)4-10-11(9)16-7-12(1-2-12)6-15-10/h3-4H,1-2,5-7,14H2.
What are the key properties of O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine?
O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine has a molecular weight of 255.70 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine is sourced from PubChem (CID 117392276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).