1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide

C11H10Cl3N3O2 — CID 80590505

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H10Cl3N3O2/c12-5-3-6(13)8(7(14)4-5)16-10(18)11(1-2-11)9(15)17-19/h3-4,19H,1-2H2,(H2,15,17)(H,16,18)
InChIKeyCLCAZHMMPSBQOV-UHFFFAOYSA-N
MW322.58 g/mol
LogP3.11
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 80590505) has the molecular formula C11H10Cl3N3O2 and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
PubChem CID80590505
Molecular FormulaC11H10Cl3N3O2
Molecular Weight322.58 g/mol
Exact Mass320.98
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H10Cl3N3O2/c12-5-3-6(13)8(7(14)4-5)16-10(18)11(1-2-11)9(15)17-19/h3-4,19H,1-2H2,(H2,15,17)(H,16,18)
InChIKeyCLCAZHMMPSBQOV-UHFFFAOYSA-N
XLogP3.11
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034929
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 80590919
N-(2-bromo-6-chloro-4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 107615208
1-(N'-hydroxycarbamimidoyl)-N-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxamide
CID 115564785
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598660
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
N-(3-chloro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590922
N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide (CID 80590505) is 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide is NC(=NO)C1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is CLCAZHMMPSBQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3N3O2/c12-5-3-6(13)8(7(14)4-5)16-10(18)11(1-2-11)9(15)17-19/h3-4,19H,1-2H2,(H2,15,17)(H,16,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 322.58 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80590505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).