N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C12H11F2N3O4 — CID 80593276

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C12H11F2N3O4/c13-12(14)20-7-2-1-6(5-8(7)21-12)16-10(18)11(3-4-11)9(15)17-19/h1-2,5,19H,3-4H2,(H2,15,17)(H,16,18)
InChIKeyTVFRXLQJZYLFJW-UHFFFAOYSA-N
MW299.23 g/mol
LogP1.47
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80593276) has the molecular formula C12H11F2N3O4 and a molecular weight of 299.23 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80593276
Molecular FormulaC12H11F2N3O4
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C12H11F2N3O4/c13-12(14)20-7-2-1-6(5-8(7)21-12)16-10(18)11(3-4-11)9(15)17-19/h1-2,5,19H,3-4H2,(H2,15,17)(H,16,18)
InChIKeyTVFRXLQJZYLFJW-UHFFFAOYSA-N
XLogP1.47
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-carbamothioyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxamide
CID 80593446
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
N-[4-(diethylamino)phenyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80598069
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
1-[(E)-N'-hydroxycarbamimidoyl]-N-[4-(2-hydroxyethyl)phenyl]cyclopropane-1-carboxamide
CID 80597453
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943991

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80593276) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is TVFRXLQJZYLFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4/c13-12(14)20-7-2-1-6(5-8(7)21-12)16-10(18)11(3-4-11)9(15)17-19/h1-2,5,19H,3-4H2,(H2,15,17)(H,16,18).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 299.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80593276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).