3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide

C12H13N5O4 — CID 115549498

IUPAC3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cccc(NN)c2[N+](=O)[O-])on1
InChIInChI=1S/C12H13N5O4/c1-7-5-8(21-16-7)6-14-12(18)9-3-2-4-10(15-13)11(9)17(19)20/h2-5,15H,6,13H2,1H3,(H,14,18)
InChIKeyJAMKGUVAIBMXES-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.11
Rot. Bonds5

About 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide

3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 115549498) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID115549498
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cccc(NN)c2[N+](=O)[O-])on1
InChIInChI=1S/C12H13N5O4/c1-7-5-8(21-16-7)6-14-12(18)9-3-2-4-10(15-13)11(9)17(19)20/h2-5,15H,6,13H2,1H3,(H,14,18)
InChIKeyJAMKGUVAIBMXES-UHFFFAOYSA-N
XLogP1.11
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydrazinyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 115549495
N-benzyl-3-hydrazinyl-2-nitrobenzamide
CID 115549377
3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
CID 115549530
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 80718180
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371
3-hydrazinyl-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 115549529
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-hydrazinyl-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 113333609
3-hydrazinyl-2-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 115549606
4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
CID 49082954
3-hydrazinyl-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113333584

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide (CID 115549498) is 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide is Cc1cc(CNC(=O)c2cccc(NN)c2[N+](=O)[O-])on1.
What is the InChIKey of 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is JAMKGUVAIBMXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7-5-8(21-16-7)6-14-12(18)9-3-2-4-10(15-13)11(9)17(19)20/h2-5,15H,6,13H2,1H3,(H,14,18).
What are the key properties of 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide has a molecular weight of 291.27 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 115549498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).