2H-benzotriazole;butanedioic acid

C10H11N3O4 — CID 160818009

IUPAC2H-benzotriazole;butanedioic acid
SMILESO=C(O)CCC(=O)O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C4H6O4/c1-2-4-6-5(3-1)7-9-8-6;5-3(6)1-2-4(7)8/h1-4H,(H,7,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeySFDVKLTVUPYRHR-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.89
Rot. Bonds3

About 2H-benzotriazole;butanedioic acid

2H-benzotriazole;butanedioic acid (PubChem CID 160818009) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2H-benzotriazole;butanedioic acid.

Molecular Properties

Compound Name2H-benzotriazole;butanedioic acid
PubChem CID160818009
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name2H-benzotriazole;butanedioic acid
SMILESO=C(O)CCC(=O)O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C4H6O4/c1-2-4-6-5(3-1)7-9-8-6;5-3(6)1-2-4(7)8/h1-4H,(H,7,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeySFDVKLTVUPYRHR-UHFFFAOYSA-N
XLogP0.89
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;butanedioic acid?
The IUPAC name of 2H-benzotriazole;butanedioic acid (CID 160818009) is 2H-benzotriazole;butanedioic acid.
What is the SMILES notation for 2H-benzotriazole;butanedioic acid?
The canonical SMILES for 2H-benzotriazole;butanedioic acid is O=C(O)CCC(=O)O.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;butanedioic acid?
The InChIKey is SFDVKLTVUPYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.C4H6O4/c1-2-4-6-5(3-1)7-9-8-6;5-3(6)1-2-4(7)8/h1-4H,(H,7,8,9);1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2H-benzotriazole;butanedioic acid?
2H-benzotriazole;butanedioic acid has a molecular weight of 237.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;butanedioic acid is sourced from PubChem (CID 160818009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).