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

C12H11ClN6O — CID 102203721

IUPAC9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILES[H]/N=C1/c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C
InChIInChI=1S/C12H11ClN6O/c1-19-10-5-3(11(19)16)2-4(12(17)20)18-9(5)7(14)6(13)8(10)15/h2,16H,14-15H2,1H3,(H2,17,20)/b16-11-
InChIKeyJQPKNFRSDDPSPK-WJDWOHSUSA-N
MW290.71 g/mol
LogP0.93
Rot. Bonds1

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

9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (PubChem CID 102203721) has the molecular formula C12H11ClN6O and a molecular weight of 290.71 g/mol. Its IUPAC name is 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.

Molecular Properties

Compound Name9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
PubChem CID102203721
Molecular FormulaC12H11ClN6O
Molecular Weight290.71 g/mol
Exact Mass290.07
IUPAC Name9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILES[H]/N=C1/c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C
InChIInChI=1S/C12H11ClN6O/c1-19-10-5-3(11(19)16)2-4(12(17)20)18-9(5)7(14)6(13)8(10)15/h2,16H,14-15H2,1H3,(H2,17,20)/b16-11-
InChIKeyJQPKNFRSDDPSPK-WJDWOHSUSA-N
XLogP0.93
TPSA135.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The IUPAC name of 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (CID 102203721) is 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.
What is the SMILES notation for 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The canonical SMILES for 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is [H]/N=C1/c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C.
What is the InChIKey of 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The InChIKey is JQPKNFRSDDPSPK-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H11ClN6O/c1-19-10-5-3(11(19)16)2-4(12(17)20)18-9(5)7(14)6(13)8(10)15/h2,16H,14-15H2,1H3,(H2,17,20)/b16-11-.
What are the key properties of 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide has a molecular weight of 290.71 g/mol, XLogP of 0.93, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is sourced from PubChem (CID 102203721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).