N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide

C12H12N4O — CID 20676360

IUPACN-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide
SMILESNC(N)=NC(=O)c1cc2cccc3c2n1CC3
InChIInChI=1S/C12H12N4O/c13-12(14)15-11(17)9-6-8-3-1-2-7-4-5-16(9)10(7)8/h1-3,6H,4-5H2,(H4,13,14,15,17)
InChIKeyQMTVQAQQHFOKQO-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.61
Rot. Bonds1

About N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide

N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide (PubChem CID 20676360) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide
PubChem CID20676360
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC NameN-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide
SMILESNC(N)=NC(=O)c1cc2cccc3c2n1CC3
InChIInChI=1S/C12H12N4O/c13-12(14)15-11(17)9-6-8-3-1-2-7-4-5-16(9)10(7)8/h1-3,6H,4-5H2,(H4,13,14,15,17)
InChIKeyQMTVQAQQHFOKQO-UHFFFAOYSA-N
XLogP0.61
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-6-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 15432802
10-(2-aminoethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 84618153
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 10241240
N-(diaminomethylidene)-5,11-dimethyl-9-oxo-1,11-diazatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
CID 20676380
N-(diaminomethylidene)-5,7-dimethyl-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-2-carboxamide
CID 20676378
10-(ethylaminomethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 18802169
N-(diaminomethylidene)-1-(2-phenylethyl)indole-2-carboxamide
CID 10267157
10-(4-benzhydrylpiperazine-1-carbonyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 4232953
(2R)-2-amino-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoic acid
CID 125361978
7-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carbonylamino)heptanoic acid
CID 59535511
N-(diaminomethylidene)-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 15290301
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide (CID 20676360) is N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide is NC(N)=NC(=O)c1cc2cccc3c2n1CC3.
What is the InChIKey of N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide?
The InChIKey is QMTVQAQQHFOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-12(14)15-11(17)9-6-8-3-1-2-7-4-5-16(9)10(7)8/h1-3,6H,4-5H2,(H4,13,14,15,17).
What are the key properties of N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide?
N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide has a molecular weight of 228.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-azatricyclo[5.3.1.04,11]undeca-1(11),2,7,9-tetraene-3-carboxamide is sourced from PubChem (CID 20676360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).