ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid

C12H14N4O2 — CID 176966072

IUPACethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
SMILESCC.Cc1nnc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C10H8N4O2.C2H6/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16;1-2/h2-5H,1H3,(H,15,16);1-2H3
InChIKeyJWKLWBABJFEMJG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.97
Rot. Bonds2

About ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid

ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid (PubChem CID 176966072) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid.

Molecular Properties

Compound Nameethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
PubChem CID176966072
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
SMILESCC.Cc1nnc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C10H8N4O2.C2H6/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16;1-2/h2-5H,1H3,(H,15,16);1-2H3
InChIKeyJWKLWBABJFEMJG-UHFFFAOYSA-N
XLogP1.97
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
The IUPAC name of ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid (CID 176966072) is ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid.
What is the SMILES notation for ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
The canonical SMILES for ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid is CC.Cc1nnc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
The InChIKey is JWKLWBABJFEMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2.C2H6/c1-6-11-13-9(14-12-6)7-2-4-8(5-3-7)10(15)16;1-2/h2-5H,1H3,(H,15,16);1-2H3.
What are the key properties of ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid?
ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid is sourced from PubChem (CID 176966072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).