3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane

C12H13BrN2O3S — CID 145417891

IUPAC3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane
SMILESCOC.O=Cc1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C10H7BrN2O2S.C2H6O/c11-8-4-12-13-1-2-15-10-7(9(8)13)3-6(5-14)16-10;1-3-2/h3-5H,1-2H2;1-2H3
InChIKeyIREYRDAXYKBIIE-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.84
Rot. Bonds1

About 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane

3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane (PubChem CID 145417891) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane.

Molecular Properties

Compound Name3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane
PubChem CID145417891
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane
SMILESCOC.O=Cc1cc2c(s1)OCCn1ncc(Br)c1-2
InChIInChI=1S/C10H7BrN2O2S.C2H6O/c11-8-4-12-13-1-2-15-10-7(9(8)13)3-6(5-14)16-10;1-3-2/h3-5H,1-2H2;1-2H3
InChIKeyIREYRDAXYKBIIE-UHFFFAOYSA-N
XLogP2.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172439103
N-[(3S,4S)-1-acetyl-4-(3,4-difluorophenyl)piperidin-3-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 172443376
3-bromo-N-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172455848
3-bromo-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide;hydrochloride
CID 172464976
N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132250943
3-bromo-N-[(2R)-1-(3,5-difluorophenyl)propan-2-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132250991
N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251008
N-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 132251009
(4S)-4-(aminomethyl)-5-(3,5-difluorophenyl)-1-(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)pentan-1-one
CID 132251148
N-[(2S,4E,6E)-1-amino-8-fluoro-7-iodo-4-methylocta-4,6-dien-2-yl]-3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 138568183
N-[(2S)-4-amino-1-(3,5-difluorophenyl)butan-2-yl]-3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 139355449
3-bromo-N-[1-[(3,5-difluorophenyl)methyl]cyclopropyl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 145417839

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane?
The IUPAC name of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane (CID 145417891) is 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane.
What is the SMILES notation for 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane?
The canonical SMILES for 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane is COC.O=Cc1cc2c(s1)OCCn1ncc(Br)c1-2.
What is the InChIKey of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane?
The InChIKey is IREYRDAXYKBIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2S.C2H6O/c11-8-4-12-13-1-2-15-10-7(9(8)13)3-6(5-14)16-10;1-3-2/h3-5H,1-2H2;1-2H3.
What are the key properties of 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane?
3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane has a molecular weight of 345.22 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carbaldehyde;methoxymethane is sourced from PubChem (CID 145417891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).