methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate

C13H10N6O2 — CID 168546707

IUPACmethyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2n[nH]nc12
InChIInChI=1S/C13H10N6O2/c1-21-13(20)12-10(15)7(5-14)6-19(12)9-4-2-3-8-11(9)17-18-16-8/h2-4,6H,15H2,1H3,(H,16,17,18)
InChIKeyAWJVEYIZGWYTFM-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.99
Rot. Bonds2

About methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168546707) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
PubChem CID168546707
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2n[nH]nc12
InChIInChI=1S/C13H10N6O2/c1-21-13(20)12-10(15)7(5-14)6-19(12)9-4-2-3-8-11(9)17-18-16-8/h2-4,6H,15H2,1H3,(H,16,17,18)
InChIKeyAWJVEYIZGWYTFM-UHFFFAOYSA-N
XLogP0.99
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate
CID 168549161
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
CID 168547239
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550479
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)pyrrole-2-carboxylate
CID 168549448

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate (CID 168546707) is methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc2n[nH]nc12.
What is the InChIKey of methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is AWJVEYIZGWYTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2/c1-21-13(20)12-10(15)7(5-14)6-19(12)9-4-2-3-8-11(9)17-18-16-8/h2-4,6H,15H2,1H3,(H,16,17,18).
What are the key properties of methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).