(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid

C12H11N5O3 — CID 60940580

IUPAC(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C=C/C(=O)O)ccc1-n1cnnn1
InChIInChI=1S/C12H11N5O3/c1-8-6-9(14-11(18)4-5-12(19)20)2-3-10(8)17-7-13-15-16-17/h2-7H,1H3,(H,14,18)(H,19,20)/b5-4+
InChIKeyLUMKKBFEVBMDFC-SNAWJCMRSA-N
MW273.25 g/mol
LogP0.55
Rot. Bonds4

About (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 60940580) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID60940580
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C=C/C(=O)O)ccc1-n1cnnn1
InChIInChI=1S/C12H11N5O3/c1-8-6-9(14-11(18)4-5-12(19)20)2-3-10(8)17-7-13-15-16-17/h2-7H,1H3,(H,14,18)(H,19,20)/b5-4+
InChIKeyLUMKKBFEVBMDFC-SNAWJCMRSA-N
XLogP0.55
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.55
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-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide
CID 112725296
2,2-dimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 36723262
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144
2-methyl-2-(methylamino)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 62847424
N-[3-methyl-4-(tetrazol-1-yl)phenyl]formamide
CID 64992502
3-methyl-4-(tetrazol-1-yl)benzoic acid
CID 16775489
N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 858850
2,2,2-trifluoroethyl N-[3-methyl-4-(tetrazol-1-yl)phenyl]carbamate
CID 65173261
2,4,5-trimethyl-N-[3-methyl-4-(tetrazol-1-yl)phenyl]furan-3-carboxamide
CID 36723061
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
3-(4-fluorophenyl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 134044042

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid (CID 60940580) is (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid is Cc1cc(NC(=O)/C=C/C(=O)O)ccc1-n1cnnn1.
What is the InChIKey of (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is LUMKKBFEVBMDFC-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-8-6-9(14-11(18)4-5-12(19)20)2-3-10(8)17-7-13-15-16-17/h2-7H,1H3,(H,14,18)(H,19,20)/b5-4+.
What are the key properties of (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 273.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).