3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide

C11H14ClN3O — CID 102666967

IUPAC3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
SMILESC=CCNCc1ccc(/C(N)=N\O)cc1Cl
InChIInChI=1S/C11H14ClN3O/c1-2-5-14-7-9-4-3-8(6-10(9)12)11(13)15-16/h2-4,6,14,16H,1,5,7H2,(H2,13,15)
InChIKeyKRULOMIATQWTMK-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.71
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide (PubChem CID 102666967) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
PubChem CID102666967
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
SMILESC=CCNCc1ccc(/C(N)=N\O)cc1Cl
InChIInChI=1S/C11H14ClN3O/c1-2-5-14-7-9-4-3-8(6-10(9)12)11(13)15-16/h2-4,6,14,16H,1,5,7H2,(H2,13,15)
InChIKeyKRULOMIATQWTMK-UHFFFAOYSA-N
XLogP1.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 102667284
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide (CID 102666967) is 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide is C=CCNCc1ccc(/C(N)=N\O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide?
The InChIKey is KRULOMIATQWTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-2-5-14-7-9-4-3-8(6-10(9)12)11(13)15-16/h2-4,6,14,16H,1,5,7H2,(H2,13,15).
What are the key properties of 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide has a molecular weight of 239.71 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).