methyl 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-carboxylate

C13H11ClN4O3 — CID 45378702

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1cc2c3c(c(N)c(Cl)c(N)c3n1)N(C)C2=O
InChIInChI=1S/C13H11ClN4O3/c1-18-11-6-4(12(18)19)3-5(13(20)21-2)17-10(6)8(15)7(14)9(11)16/h3H,15-16H2,1-2H3
InChIKeyDVCQUDXXTKJSPL-UHFFFAOYSA-N
MW306.71 g/mol
LogP1.43
Rot. Bonds1

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 45378702) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID45378702
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1cc2c3c(c(N)c(Cl)c(N)c3n1)N(C)C2=O
InChIInChI=1S/C13H11ClN4O3/c1-18-11-6-4(12(18)19)3-5(13(20)21-2)17-10(6)8(15)7(14)9(11)16/h3H,15-16H2,1-2H3
InChIKeyDVCQUDXXTKJSPL-UHFFFAOYSA-N
XLogP1.43
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 45378702) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cc2c3c(c(N)c(Cl)c(N)c3n1)N(C)C2=O.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is DVCQUDXXTKJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-18-11-6-4(12(18)19)3-5(13(20)21-2)17-10(6)8(15)7(14)9(11)16/h3H,15-16H2,1-2H3.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 306.71 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 45378702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).