3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide

C10H11N7O2 — CID 76927218

IUPAC3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESNC(=NO)c1cccc(C(=O)NCc2nn[nH]n2)c1
InChIInChI=1S/C10H11N7O2/c11-9(15-19)6-2-1-3-7(4-6)10(18)12-5-8-13-16-17-14-8/h1-4,19H,5H2,(H2,11,15)(H,12,18)(H,13,14,16,17)
InChIKeyOQGNVTUDENGEFP-UHFFFAOYSA-N
MW261.25 g/mol
LogP-0.78
Rot. Bonds4

About 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide

3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 76927218) has the molecular formula C10H11N7O2 and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID76927218
Molecular FormulaC10H11N7O2
Molecular Weight261.25 g/mol
Exact Mass261.10
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESNC(=NO)c1cccc(C(=O)NCc2nn[nH]n2)c1
InChIInChI=1S/C10H11N7O2/c11-9(15-19)6-2-1-3-7(4-6)10(18)12-5-8-13-16-17-14-8/h1-4,19H,5H2,(H2,11,15)(H,12,18)(H,13,14,16,17)
InChIKeyOQGNVTUDENGEFP-UHFFFAOYSA-N
XLogP-0.78
TPSA142.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2H-tetrazol-5-ylmethyl)benzamide
CID 23176761
3-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-2-ylmethyl)benzamide
CID 77046331
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
3-[2-(2H-tetrazol-5-yl)ethylcarbamoyl]benzoic acid
CID 166178543
3-(N'-hydroxycarbamimidoyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 76927062
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
4-bromo-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112705937
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 76927218) is 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide is NC(=NO)c1cccc(C(=O)NCc2nn[nH]n2)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is OQGNVTUDENGEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O2/c11-9(15-19)6-2-1-3-7(4-6)10(18)12-5-8-13-16-17-14-8/h1-4,19H,5H2,(H2,11,15)(H,12,18)(H,13,14,16,17).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide?
3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 261.25 g/mol, XLogP of -0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 76927218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).