1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid

C12H14N4O4 — CID 175114848

IUPAC1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
SMILESCOC(=O)N1CC(c2ccc(C)cc2)N=NN1C(=O)O
InChIInChI=1S/C12H14N4O4/c1-8-3-5-9(6-4-8)10-7-15(12(19)20-2)16(11(17)18)14-13-10/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyUKEUYBFTLGZMCX-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.38
Rot. Bonds1

About 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid

1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid (PubChem CID 175114848) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
PubChem CID175114848
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
SMILESCOC(=O)N1CC(c2ccc(C)cc2)N=NN1C(=O)O
InChIInChI=1S/C12H14N4O4/c1-8-3-5-9(6-4-8)10-7-15(12(19)20-2)16(11(17)18)14-13-10/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyUKEUYBFTLGZMCX-UHFFFAOYSA-N
XLogP2.38
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid
CID 143217846
(3R,4R)-4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid
CID 87627459
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
carbonic acid;1,4-xylene
CID 89415214
6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-4-carboxylic acid
CID 170923694
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate
CID 134933594
ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 144929756
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid (CID 175114848) is 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid is COC(=O)N1CC(c2ccc(C)cc2)N=NN1C(=O)O.
What is the InChIKey of 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
The InChIKey is UKEUYBFTLGZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-8-3-5-9(6-4-8)10-7-15(12(19)20-2)16(11(17)18)14-13-10/h3-6,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid is sourced from PubChem (CID 175114848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).