(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride

C9H6BrClN2O — CID 137028255

IUPAC(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
SMILESO/N=C(/Cl)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C9H6BrClN2O/c10-6-2-1-3-7-8(6)5(4-12-7)9(11)13-14/h1-4,12,14H/b13-9+
InChIKeyYKDYEJBFGJTNMP-UKTHLTGXSA-N
MW273.52 g/mol
LogP3.31
Rot. Bonds1

About (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride

(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride (PubChem CID 137028255) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride.

Molecular Properties

Compound Name(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
PubChem CID137028255
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
SMILESO/N=C(/Cl)c1c[nH]c2cccc(Br)c12
InChIInChI=1S/C9H6BrClN2O/c10-6-2-1-3-7-8(6)5(4-12-7)9(11)13-14/h1-4,12,14H/b13-9+
InChIKeyYKDYEJBFGJTNMP-UKTHLTGXSA-N
XLogP3.31
TPSA48.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-7-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 137028251
(3E)-N-hydroxy-4-methoxy-1H-indole-3-carboximidoyl chloride
CID 137028256
(3E)-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 135474608
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
1-(4-bromo-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 115351529
(3E)-5-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 137028258
2-bromo-1-(4-bromo-1H-indol-3-yl)propan-1-one
CID 115351483
2-(4-bromo-1H-indole-3-carbonyl)benzoic acid
CID 115351658
(2-amino-3-chlorophenyl)-(4-bromo-1H-indol-3-yl)methanone
CID 115549855
4-bromo-3-methyl-1H-indole
CID 52987704
4-bromo-3-fluoro-1H-indole
CID 66817286
(4-bromo-1H-indol-3-yl)-(3-bromothiophen-2-yl)methanone
CID 113292183

Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride?
The IUPAC name of (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride (CID 137028255) is (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride.
What is the SMILES notation for (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride?
The canonical SMILES for (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride is O/N=C(/Cl)c1c[nH]c2cccc(Br)c12.
What is the InChIKey of (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride?
The InChIKey is YKDYEJBFGJTNMP-UKTHLTGXSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-6-2-1-3-7-8(6)5(4-12-7)9(11)13-14/h1-4,12,14H/b13-9+.
What are the key properties of (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride?
(3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride has a molecular weight of 273.52 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromo-N-hydroxy-1H-indole-3-carboximidoyl chloride is sourced from PubChem (CID 137028255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).