2-amino-N-but-3-ynyl-4-nitrobenzohydrazide

C11H12N4O3 — CID 145124974

IUPAC2-amino-N-but-3-ynyl-4-nitrobenzohydrazide
SMILESC#CCCN(N)C(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N4O3/c1-2-3-6-14(13)11(16)9-5-4-8(15(17)18)7-10(9)12/h1,4-5,7H,3,6,12-13H2
InChIKeyVDCKPUJVMXEMQZ-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.52
Rot. Bonds4

About 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide

2-amino-N-but-3-ynyl-4-nitrobenzohydrazide (PubChem CID 145124974) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide.

Molecular Properties

Compound Name2-amino-N-but-3-ynyl-4-nitrobenzohydrazide
PubChem CID145124974
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name2-amino-N-but-3-ynyl-4-nitrobenzohydrazide
SMILESC#CCCN(N)C(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N4O3/c1-2-3-6-14(13)11(16)9-5-4-8(15(17)18)7-10(9)12/h1,4-5,7H,3,6,12-13H2
InChIKeyVDCKPUJVMXEMQZ-UHFFFAOYSA-N
XLogP0.52
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide?
The IUPAC name of 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide (CID 145124974) is 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide.
What is the SMILES notation for 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide?
The canonical SMILES for 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide is C#CCCN(N)C(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide?
The InChIKey is VDCKPUJVMXEMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-3-6-14(13)11(16)9-5-4-8(15(17)18)7-10(9)12/h1,4-5,7H,3,6,12-13H2.
What are the key properties of 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide?
2-amino-N-but-3-ynyl-4-nitrobenzohydrazide has a molecular weight of 248.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-but-3-ynyl-4-nitrobenzohydrazide is sourced from PubChem (CID 145124974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).