9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid

C12H9ClN4O3 — CID 169492244

IUPAC9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid
SMILESCN1C(=O)c2cc(C(=O)O)nc3c(N)c(Cl)c(N)c1c23
InChIInChI=1S/C12H9ClN4O3/c1-17-10-5-3(11(17)18)2-4(12(19)20)16-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H,19,20)
InChIKeyZPAIEZMBWAZIJK-UHFFFAOYSA-N
MW292.68 g/mol
LogP1.34
Rot. Bonds1

About 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid

9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid (PubChem CID 169492244) has the molecular formula C12H9ClN4O3 and a molecular weight of 292.68 g/mol. Its IUPAC name is 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid.

Molecular Properties

Compound Name9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid
PubChem CID169492244
Molecular FormulaC12H9ClN4O3
Molecular Weight292.68 g/mol
Exact Mass292.04
IUPAC Name9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid
SMILESCN1C(=O)c2cc(C(=O)O)nc3c(N)c(Cl)c(N)c1c23
InChIInChI=1S/C12H9ClN4O3/c1-17-10-5-3(11(17)18)2-4(12(19)20)16-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H,19,20)
InChIKeyZPAIEZMBWAZIJK-UHFFFAOYSA-N
XLogP1.34
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid?
The IUPAC name of 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid (CID 169492244) is 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid.
What is the SMILES notation for 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid?
The canonical SMILES for 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid is CN1C(=O)c2cc(C(=O)O)nc3c(N)c(Cl)c(N)c1c23.
What is the InChIKey of 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid?
The InChIKey is ZPAIEZMBWAZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3/c1-17-10-5-3(11(17)18)2-4(12(19)20)16-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H,19,20).
What are the key properties of 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid?
9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid has a molecular weight of 292.68 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diamino-10-chloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxylic acid is sourced from PubChem (CID 169492244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).