1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide

C9H13N5O2 — CID 80594149

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2cnc[nH]2)CC1
InChIInChI=1S/C9H13N5O2/c10-7(14-16)9(1-2-9)8(15)12-4-6-3-11-5-13-6/h3,5,16H,1-2,4H2,(H2,10,14)(H,11,13)(H,12,15)
InChIKeyPZMDTUKKPMZICU-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.45
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 80594149) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide
PubChem CID80594149
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2cnc[nH]2)CC1
InChIInChI=1S/C9H13N5O2/c10-7(14-16)9(1-2-9)8(15)12-4-6-3-11-5-13-6/h3,5,16H,1-2,4H2,(H2,10,14)(H,11,13)(H,12,15)
InChIKeyPZMDTUKKPMZICU-UHFFFAOYSA-N
XLogP-0.45
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide
CID 77075409
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
N-(1H-imidazol-5-ylmethyl)-2-methylpiperidine-2-carboxamide
CID 104596933
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methyl-4-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114701583
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 106303954
1-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 76927231
1-(N'-hydroxycarbamimidoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide
CID 76921358
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
(2R)-2-amino-N-(1H-imidazol-5-ylmethyl)-3-methylbutanamide
CID 79014032
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616
N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80593591

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide (CID 80594149) is 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide is NC(=NO)C1(C(=O)NCc2cnc[nH]2)CC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is PZMDTUKKPMZICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-7(14-16)9(1-2-9)8(15)12-4-6-3-11-5-13-6/h3,5,16H,1-2,4H2,(H2,10,14)(H,11,13)(H,12,15).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 223.24 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80594149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).