3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid

C11H7N3O2 — CID 68754325

IUPAC3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid
SMILESN#Cc1ccc2c(C=CC(=O)O)n[nH]c2c1
InChIInChI=1S/C11H7N3O2/c12-6-7-1-2-8-9(3-4-11(15)16)13-14-10(8)5-7/h1-5H,(H,13,14)(H,15,16)
InChIKeyLMVSKBWUSBELKB-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.53
Rot. Bonds2

About 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid

3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid (PubChem CID 68754325) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid
PubChem CID68754325
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid
SMILESN#Cc1ccc2c(C=CC(=O)O)n[nH]c2c1
InChIInChI=1S/C11H7N3O2/c12-6-7-1-2-8-9(3-4-11(15)16)13-14-10(8)5-7/h1-5H,(H,13,14)(H,15,16)
InChIKeyLMVSKBWUSBELKB-UHFFFAOYSA-N
XLogP1.53
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.53
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

(E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoic acid
CID 69013043
3-(6-methoxycarbonyl-1H-indazol-3-yl)prop-2-enoic acid
CID 169461146
3-(disulfanyl)-1H-indazole-6-carbonitrile
CID 131966466
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
3-(4-cyano-2-ethylphenyl)prop-2-enoic acid
CID 70560311
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360
4-[(E)-2-[6-[(1'S,3R)-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-1H-indazol-3-yl]ethenyl]benzonitrile
CID 67445795
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
acetic acid;1H-indole-6-carbonitrile
CID 175244295
3-[2-(1-chloro-2-oxopropyl)-5-cyanophenyl]prop-2-enoic acid
CID 170837570
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
3-[(E)-4-chloro-3-oxobut-1-enyl]-1H-indole-5-carbonitrile
CID 107919750

Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid (CID 68754325) is 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid is N#Cc1ccc2c(C=CC(=O)O)n[nH]c2c1.
What is the InChIKey of 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid?
The InChIKey is LMVSKBWUSBELKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-6-7-1-2-8-9(3-4-11(15)16)13-14-10(8)5-7/h1-5H,(H,13,14)(H,15,16).
What are the key properties of 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid?
3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid has a molecular weight of 213.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyano-1H-indazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 68754325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).