(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid

C9H7N3O2 — CID 14878035

IUPAC(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2n[nH]nc12
InChIInChI=1S/C9H7N3O2/c13-8(14)5-4-6-2-1-3-7-9(6)11-12-10-7/h1-5H,(H,13,14)(H,10,11,12)/b5-4+
InChIKeyUSLDPQYVEXMAHB-SNAWJCMRSA-N
MW189.17 g/mol
LogP1.06
Rot. Bonds2

About (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid

(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid (PubChem CID 14878035) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid
PubChem CID14878035
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc2n[nH]nc12
InChIInChI=1S/C9H7N3O2/c13-8(14)5-4-6-2-1-3-7-9(6)11-12-10-7/h1-5H,(H,13,14)(H,10,11,12)/b5-4+
InChIKeyUSLDPQYVEXMAHB-SNAWJCMRSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;2H-benzotriazole-4-carboxylic acid;silver
CID 173422374
3-(3-methoxyquinoxalin-5-yl)prop-2-enoic acid
CID 66737389
2H-benzotriazol-4-ol;formic acid
CID 175461289
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[2-(carboxymethyl)-1,3-benzoxazol-7-yl]prop-2-enoic acid
CID 118825874
2-(2H-benzotriazol-4-yl)acetaldehyde
CID 22406141
CID 88687062
CID 88687062
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
2-(2H-benzotriazol-4-ylamino)acetic acid
CID 67894224
copper bis(2H-benzotriazole-4-carboxylate)
CID 70170962
1-(4-amino-2H-benzotriazol-5-yl)-3-phenylprop-2-en-1-one
CID 150102803
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid (CID 14878035) is (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid is O=C(O)/C=C/c1cccc2n[nH]nc12.
What is the InChIKey of (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid?
The InChIKey is USLDPQYVEXMAHB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-8(14)5-4-6-2-1-3-7-9(6)11-12-10-7/h1-5H,(H,13,14)(H,10,11,12)/b5-4+.
What are the key properties of (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid?
(E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2H-benzotriazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 14878035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).