4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride

C8H7ClN2O2 — CID 165349208

IUPAC4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride
SMILESN/C(=N\O)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H7ClN2O2/c9-7(12)5-1-3-6(4-2-5)8(10)11-13/h1-4,13H,(H2,10,11)
InChIKeyLQXDDNXJQZSHCM-UHFFFAOYSA-N
MW198.61 g/mol
LogP1.16
Rot. Bonds2

About 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride

4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride (PubChem CID 165349208) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride.

Molecular Properties

Compound Name4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride
PubChem CID165349208
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride
SMILESN/C(=N\O)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H7ClN2O2/c9-7(12)5-1-3-6(4-2-5)8(10)11-13/h1-4,13H,(H2,10,11)
InChIKeyLQXDDNXJQZSHCM-UHFFFAOYSA-N
XLogP1.16
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
N'-hydroxy-4-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 135407879
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
N'-hydroxy-4-sulfamoylbenzenecarboximidamide;hydrochloride
CID 24834739
N'-hydroxy-4-(4-hydroxyphenyl)benzenecarboximidamide
CID 4071161
3-[4-(N'-hydroxycarbamimidoyl)phenoxy]cyclobutane-1-carboxylic acid
CID 123332608
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066
N'-hydroxy-4-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]sulfonylacetyl]benzenecarboximidamide
CID 75969554
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride?
The IUPAC name of 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride (CID 165349208) is 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride.
What is the SMILES notation for 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride?
The canonical SMILES for 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride is N/C(=N\O)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride?
The InChIKey is LQXDDNXJQZSHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2/c9-7(12)5-1-3-6(4-2-5)8(10)11-13/h1-4,13H,(H2,10,11).
What are the key properties of 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride?
4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride has a molecular weight of 198.61 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl chloride is sourced from PubChem (CID 165349208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).