4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid

C10H7N3O2 — CID 172753971

IUPAC4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid
SMILESO=C(O)n1c2ccc1-c1cncnc1C2
InChIInChI=1S/C10H7N3O2/c14-10(15)13-6-1-2-9(13)7-4-11-5-12-8(7)3-6/h1-2,4-5H,3H2,(H,14,15)
InChIKeyKTLAWXFUWZWSSE-UHFFFAOYSA-N
MW201.19 g/mol
LogP1.38
Rot. Bonds

About 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid

4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid (PubChem CID 172753971) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid
PubChem CID172753971
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid
SMILESO=C(O)n1c2ccc1-c1cncnc1C2
InChIInChI=1S/C10H7N3O2/c14-10(15)13-6-1-2-9(13)7-4-11-5-12-8(7)3-6/h1-2,4-5H,3H2,(H,14,15)
InChIKeyKTLAWXFUWZWSSE-UHFFFAOYSA-N
XLogP1.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
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CID 155186344
2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene;methyl acetate
CID 174493888
7-methylidene-8H-pyrido[4,3-d]pyrimidin-5-amine
CID 58429769
4-(5-iodopyrimidin-4-yl)piperazine-1-carboxylic acid
CID 150512037
7,8-dihydro-6H-pyrido[3,4-d]pyrimidin-5-one
CID 82417594
4-(4-methylpyrimidin-5-yl)benzoic acid
CID 105467481
(2R)-1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenylpropan-1-one
CID 138005206
5,7-dihydrocyclopenta[d]pyrimidin-6-one
CID 158368884
4-(5-ethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 166794104
1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-5-phenylpentane-1,5-dione
CID 121145050
6-tert-butyl-7H-cyclopenta[d]pyrimidine
CID 159135744

Frequently Asked Questions

What is the IUPAC name of 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid?
The IUPAC name of 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid (CID 172753971) is 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid.
What is the SMILES notation for 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid?
The canonical SMILES for 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid is O=C(O)n1c2ccc1-c1cncnc1C2.
What is the InChIKey of 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid?
The InChIKey is KTLAWXFUWZWSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c14-10(15)13-6-1-2-9(13)7-4-11-5-12-8(7)3-6/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid?
4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid has a molecular weight of 201.19 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,12-triazatricyclo[7.2.1.02,7]dodeca-1(11),2,4,6,9-pentaene-12-carboxylic acid is sourced from PubChem (CID 172753971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).