1,3-benzoxazole-2,4-dicarbohydrazide

C9H9N5O3 — CID 151967647

IUPAC1,3-benzoxazole-2,4-dicarbohydrazide
SMILESNNC(=O)c1nc2c(C(=O)NN)cccc2o1
InChIInChI=1S/C9H9N5O3/c10-13-7(15)4-2-1-3-5-6(4)12-9(17-5)8(16)14-11/h1-3H,10-11H2,(H,13,15)(H,14,16)
InChIKeyTZZQNEGXMXSUNK-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.97
Rot. Bonds2

About 1,3-benzoxazole-2,4-dicarbohydrazide

1,3-benzoxazole-2,4-dicarbohydrazide (PubChem CID 151967647) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1,3-benzoxazole-2,4-dicarbohydrazide.

Molecular Properties

Compound Name1,3-benzoxazole-2,4-dicarbohydrazide
PubChem CID151967647
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name1,3-benzoxazole-2,4-dicarbohydrazide
SMILESNNC(=O)c1nc2c(C(=O)NN)cccc2o1
InChIInChI=1S/C9H9N5O3/c10-13-7(15)4-2-1-3-5-6(4)12-9(17-5)8(16)14-11/h1-3H,10-11H2,(H,13,15)(H,14,16)
InChIKeyTZZQNEGXMXSUNK-UHFFFAOYSA-N
XLogP-0.97
TPSA136.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1,3-benzoxazole-2-carboxamide
CID 118827629
2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345979
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
2-(chloromethyl)-1,3-benzoxazole-4-carboxylic acid
CID 118808925
2-(bromomethyl)-1,3-benzoxazole-4-carboxylic acid
CID 131032201
1-(2-bromo-1,3-benzoxazol-4-yl)-2-chloroethanone
CID 131166982
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
2-[3-[2-(hydrazinecarbonyl)phenyl]-3-oxopropanoyl]benzohydrazide
CID 141301620
methyl 4-methoxy-1,3-benzoxazole-2-carboxylate
CID 135000177
2,3-diaminobenzohydrazide
CID 54556928

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole-2,4-dicarbohydrazide?
The IUPAC name of 1,3-benzoxazole-2,4-dicarbohydrazide (CID 151967647) is 1,3-benzoxazole-2,4-dicarbohydrazide.
What is the SMILES notation for 1,3-benzoxazole-2,4-dicarbohydrazide?
The canonical SMILES for 1,3-benzoxazole-2,4-dicarbohydrazide is NNC(=O)c1nc2c(C(=O)NN)cccc2o1.
What is the InChIKey of 1,3-benzoxazole-2,4-dicarbohydrazide?
The InChIKey is TZZQNEGXMXSUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c10-13-7(15)4-2-1-3-5-6(4)12-9(17-5)8(16)14-11/h1-3H,10-11H2,(H,13,15)(H,14,16).
What are the key properties of 1,3-benzoxazole-2,4-dicarbohydrazide?
1,3-benzoxazole-2,4-dicarbohydrazide has a molecular weight of 235.20 g/mol, XLogP of -0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-2,4-dicarbohydrazide is sourced from PubChem (CID 151967647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).