12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C14H10N4O3S — CID 9111913

IUPAC12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESO=[N+]([O-])c1ncccc1Oc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C14H10N4O3S/c19-18(20)12-9(4-2-6-15-12)21-13-11-8-3-1-5-10(8)22-14(11)17-7-16-13/h2,4,6-7H,1,3,5H2
InChIKeyUMRALUHFNCXMFO-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.28
Rot. Bonds3

About 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 9111913) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID9111913
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESO=[N+]([O-])c1ncccc1Oc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C14H10N4O3S/c19-18(20)12-9(4-2-6-15-12)21-13-11-8-3-1-5-10(8)22-14(11)17-7-16-13/h2,4,6-7H,1,3,5H2
InChIKeyUMRALUHFNCXMFO-UHFFFAOYSA-N
XLogP3.28
TPSA91.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110
4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
12-(2-nitrophenoxy)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 7963420
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
1-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 84602448
7-methyl-4-(4-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 75412790
N-[(2-ethoxy-3-pyridinyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 30826162
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)-10H-acridin-9-one
CID 8840597
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409370
4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5213528

Frequently Asked Questions

What is the IUPAC name of 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 9111913) is 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is O=[N+]([O-])c1ncccc1Oc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is UMRALUHFNCXMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-18(20)12-9(4-2-6-15-12)21-13-11-8-3-1-5-10(8)22-14(11)17-7-16-13/h2,4,6-7H,1,3,5H2.
What are the key properties of 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 314.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 9111913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).