2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid

C10H8N4O2 — CID 83968753

IUPAC2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
SMILESN#CCn1nc2ccc(CC(=O)O)cc2n1
InChIInChI=1S/C10H8N4O2/c11-3-4-14-12-8-2-1-7(6-10(15)16)5-9(8)13-14/h1-2,5H,4,6H2,(H,15,16)
InChIKeyMPSICIFGDAAUBV-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.58
Rot. Bonds3

About 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid

2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid (PubChem CID 83968753) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
PubChem CID83968753
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid
SMILESN#CCn1nc2ccc(CC(=O)O)cc2n1
InChIInChI=1S/C10H8N4O2/c11-3-4-14-12-8-2-1-7(6-10(15)16)5-9(8)13-14/h1-2,5H,4,6H2,(H,15,16)
InChIKeyMPSICIFGDAAUBV-UHFFFAOYSA-N
XLogP0.58
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-hydroxypropyl)benzotriazol-5-yl]acetic acid
CID 83968766
2-[2-[(4-methylphenyl)methyl]benzotriazol-5-yl]acetic acid
CID 83968747
2-[2-[2-(diethylamino)-2-oxoethyl]benzotriazol-5-yl]acetic acid
CID 83968742
2-[4-(cyanomethyl)-3-hydroxyphenyl]acetic acid
CID 91883656
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
2-(1-cyclopropylbenzimidazol-5-yl)acetic acid
CID 82492988
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076
2-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetic acid
CID 82142022
2-(3-methyl-2-propan-2-ylindazol-5-yl)acetic acid
CID 84726632
2-(3-benzoyl-4-cyanophenyl)acetic acid
CID 91883994
2-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]acetic acid
CID 174463087
2-quinolin-7-ylacetic acid
CID 18675903

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid (CID 83968753) is 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid is N#CCn1nc2ccc(CC(=O)O)cc2n1.
What is the InChIKey of 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid?
The InChIKey is MPSICIFGDAAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c11-3-4-14-12-8-2-1-7(6-10(15)16)5-9(8)13-14/h1-2,5H,4,6H2,(H,15,16).
What are the key properties of 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid?
2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid has a molecular weight of 216.20 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)benzotriazol-5-yl]acetic acid is sourced from PubChem (CID 83968753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).