2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid

C13H13N5O3 — CID 76991541

IUPAC2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C13H13N5O3/c1-8(9(2)13(20)21)12(19)15-10-3-5-11(6-4-10)18-7-14-16-17-18/h3-7H,1-2H3,(H,15,19)(H,20,21)
InChIKeyOODXRUDUBVLZEM-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.02
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid (PubChem CID 76991541) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid
PubChem CID76991541
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C13H13N5O3/c1-8(9(2)13(20)21)12(19)15-10-3-5-11(6-4-10)18-7-14-16-17-18/h3-7H,1-2H3,(H,15,19)(H,20,21)
InChIKeyOODXRUDUBVLZEM-UHFFFAOYSA-N
XLogP1.02
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(tetrazol-1-yl)phenyl]but-2-ynamide
CID 126851029
2-bromo-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 62854275
N-[4-(tetrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7930055
2-amino-3,3,3-trifluoro-2-methyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 79793593
(2S)-2-amino-3-methyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61259268
3-methyl-5-oxo-5-[4-(tetrazol-1-yl)anilino]pentanoic acid
CID 62964862
3-chloro-N-[4-(tetrazol-1-yl)phenyl]propanamide
CID 43167870
4-iodo-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729235
3-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 61260719
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
N-[4-(tetrazol-1-yl)phenyl]hexanamide
CID 18083677
(2S)-2-amino-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 79022947

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid (CID 76991541) is 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid?
The InChIKey is OODXRUDUBVLZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8(9(2)13(20)21)12(19)15-10-3-5-11(6-4-10)18-7-14-16-17-18/h3-7H,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[4-(tetrazol-1-yl)anilino]but-2-enoic acid is sourced from PubChem (CID 76991541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).