4-bromo-N'-ethoxybenzenecarboximidamide

C9H11BrN2O — CID 21037685

IUPAC4-bromo-N'-ethoxybenzenecarboximidamide
SMILESCCO/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrN2O/c1-2-13-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3,(H2,11,12)
InChIKeyPGTWNPYRWQTUHV-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.11
Rot. Bonds3

About 4-bromo-N'-ethoxybenzenecarboximidamide

4-bromo-N'-ethoxybenzenecarboximidamide (PubChem CID 21037685) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-bromo-N'-ethoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-ethoxybenzenecarboximidamide
PubChem CID21037685
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-bromo-N'-ethoxybenzenecarboximidamide
SMILESCCO/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H11BrN2O/c1-2-13-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3,(H2,11,12)
InChIKeyPGTWNPYRWQTUHV-UHFFFAOYSA-N
XLogP2.11
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-hydroxybenzene-1-carboximidamide
CID 9581551
4-Bromobenzene-1-carboximidamide
CID 4436571
4-Bromo-N-hydroxybenzimidamide
CID 2756838
2-(4-bromophenyl)-N'-hydroxyethanimidamide
CID 2757114
4-Bromobenzamidoxime
CID 5706378
4-bromo-N'-[(2,2-dimethylpropanoyl)oxy]benzenecarboximidamide
CID 9637684
4-Bromobenzene-1-carboximidamide hydrochloride
CID 12207714
3-bromo-N'-hydroxybenzenecarboximidamide
CID 9621544
3-Bromo-N-hydroxy-benzamidine
CID 3457895
4-Bromo-3-methylbenzene-1-carboximidamide
CID 21341375
4-Bromo-2-fluorobenzenecarboximidamide
CID 53407890
N'-(Acetyloxy)-4-bromobenzenecarboximidamide
CID 5363954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-ethoxybenzenecarboximidamide?
The IUPAC name of 4-bromo-N'-ethoxybenzenecarboximidamide (CID 21037685) is 4-bromo-N'-ethoxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-ethoxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-ethoxybenzenecarboximidamide is CCO/N=C(\N)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-ethoxybenzenecarboximidamide?
The InChIKey is PGTWNPYRWQTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c1-2-13-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3,(H2,11,12).
What are the key properties of 4-bromo-N'-ethoxybenzenecarboximidamide?
4-bromo-N'-ethoxybenzenecarboximidamide has a molecular weight of 243.10 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-ethoxybenzenecarboximidamide is sourced from PubChem (CID 21037685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).