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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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).