5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide

C13H13N7O2 — CID 169344364

IUPAC5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(NC=C(C#N)c2nn[nH]n2)ccc1O
InChIInChI=1S/C13H13N7O2/c1-20(2)13(22)10-5-9(3-4-11(10)21)15-7-8(6-14)12-16-18-19-17-12/h3-5,7,15,21H,1-2H3,(H,16,17,18,19)
InChIKeyGOTXEKJLFXGYFZ-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.58
Rot. Bonds4

About 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 169344364) has the molecular formula C13H13N7O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID169344364
Molecular FormulaC13H13N7O2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(NC=C(C#N)c2nn[nH]n2)ccc1O
InChIInChI=1S/C13H13N7O2/c1-20(2)13(22)10-5-9(3-4-11(10)21)15-7-8(6-14)12-16-18-19-17-12/h3-5,7,15,21H,1-2H3,(H,16,17,18,19)
InChIKeyGOTXEKJLFXGYFZ-UHFFFAOYSA-N
XLogP0.58
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(dimethylamino)benzoic acid
CID 169346232
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-diethylbenzamide
CID 169343475
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide
CID 169344475
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346055

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 169344364) is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(NC=C(C#N)c2nn[nH]n2)ccc1O.
What is the InChIKey of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is GOTXEKJLFXGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2/c1-20(2)13(22)10-5-9(3-4-11(10)21)15-7-8(6-14)12-16-18-19-17-12/h3-5,7,15,21H,1-2H3,(H,16,17,18,19).
What are the key properties of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 299.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 169344364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).