N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C11H12ClN3O2 — CID 80590693

IUPACN-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C11H12ClN3O2/c12-7-1-3-8(4-2-7)14-10(16)11(5-6-11)9(13)15-17/h1-4,17H,5-6H2,(H2,13,15)(H,14,16)
InChIKeyDHHNSVFFTRWDDP-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.81
Rot. Bonds3

About N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80590693) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80590693
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC NameN-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C11H12ClN3O2/c12-7-1-3-8(4-2-7)14-10(16)11(5-6-11)9(13)15-17/h1-4,17H,5-6H2,(H2,13,15)(H,14,16)
InChIKeyDHHNSVFFTRWDDP-UHFFFAOYSA-N
XLogP1.81
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.81
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-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
1-[(E)-N'-hydroxycarbamimidoyl]-N-[4-(2-hydroxyethyl)phenyl]cyclopropane-1-carboxamide
CID 80597453
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 80591266
N-[4-(diethylamino)phenyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598069
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
1-[(E)-N'-hydroxycarbamimidoyl]-N-phenylcyclobutane-1-carboxamide
CID 80590428
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
CID 80590505
N-(2,6-dichlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594224
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 76919403

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80590693) is N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is DHHNSVFFTRWDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-7-1-3-8(4-2-7)14-10(16)11(5-6-11)9(13)15-17/h1-4,17H,5-6H2,(H2,13,15)(H,14,16).
What are the key properties of N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 253.69 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80590693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).