6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide

C12H11BrN4O — CID 118670630

IUPAC6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide
SMILESC=N/C(=N/C(=C)CO)n1ncc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN4O/c1-8(7-18)16-12(14-2)17-11-5-10(13)4-3-9(11)6-15-17/h3-6,18H,1-2,7H2/b16-12-
InChIKeyWSLFSEYBSNFUEX-VBKFSLOCSA-N
MW307.15 g/mol
LogP2.21
Rot. Bonds2

About 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide

6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide (PubChem CID 118670630) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide
PubChem CID118670630
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide
SMILESC=N/C(=N/C(=C)CO)n1ncc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN4O/c1-8(7-18)16-12(14-2)17-11-5-10(13)4-3-9(11)6-15-17/h3-6,18H,1-2,7H2/b16-12-
InChIKeyWSLFSEYBSNFUEX-VBKFSLOCSA-N
XLogP2.21
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6-bromoindazol-1-yl)thallium
CID 165138611
1-(5-bromoindazol-1-yl)ethanone
CID 15278610
6-bromo-1-(6-chloropyridazin-4-yl)indazole
CID 169236482
6-hydroxyindazole-1-carbothioamide
CID 136967127
6-bromo-1-(3-methylphenyl)indazole
CID 142432399
4-(6-bromoindol-1-yl)butan-1-ol
CID 116621821
6-bromo-1-(2-fluoroethyl)indole
CID 116622037
2-hydroxy-1-indazol-1-ylethanone
CID 141178771
1-buta-1,3-dien-2-ylindazole
CID 174783141
6-(6-bromoindazol-1-yl)pyridine-2-carbonitrile
CID 118664660
[6-(6-bromoindazol-1-yl)pyrazin-2-yl]methanol;[6-(6-bromoindazol-1-yl)pyrazin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 161262421
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide?
The IUPAC name of 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide (CID 118670630) is 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide.
What is the SMILES notation for 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide?
The canonical SMILES for 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide is C=N/C(=N/C(=C)CO)n1ncc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide?
The InChIKey is WSLFSEYBSNFUEX-VBKFSLOCSA-N. The full InChI is InChI=1S/C12H11BrN4O/c1-8(7-18)16-12(14-2)17-11-5-10(13)4-3-9(11)6-15-17/h3-6,18H,1-2,7H2/b16-12-.
What are the key properties of 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide?
6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide has a molecular weight of 307.15 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(3-hydroxyprop-1-en-2-yl)-N-methylideneindazole-1-carboximidamide is sourced from PubChem (CID 118670630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).