N-(2-cyanoacetyl)-4-nitrobenzohydrazide

C10H8N4O4 — CID 19902495

IUPACN-(2-cyanoacetyl)-4-nitrobenzohydrazide
SMILESN#CCC(=O)N(N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c11-6-5-9(15)13(12)10(16)7-1-3-8(4-2-7)14(17)18/h1-4H,5,12H2
InChIKeyLVUJUHOWVFMCLU-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.35
Rot. Bonds3

About N-(2-cyanoacetyl)-4-nitrobenzohydrazide

N-(2-cyanoacetyl)-4-nitrobenzohydrazide (PubChem CID 19902495) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is N-(2-cyanoacetyl)-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN-(2-cyanoacetyl)-4-nitrobenzohydrazide
PubChem CID19902495
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC NameN-(2-cyanoacetyl)-4-nitrobenzohydrazide
SMILESN#CCC(=O)N(N)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c11-6-5-9(15)13(12)10(16)7-1-3-8(4-2-7)14(17)18/h1-4H,5,12H2
InChIKeyLVUJUHOWVFMCLU-UHFFFAOYSA-N
XLogP0.35
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', '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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Related Compounds

ethyl 2-[2-cyanoethyl-(4-nitrobenzoyl)amino]acetate
CID 124926429
2-cyanoethyl 4-nitrobenzoate
CID 71397538
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
4-nitrobenzoate;vanadium
CID 172712620
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide
CID 11631101
4-nitrobenzohydrazide;hydrochloride
CID 172718286
N-(benzenesulfonyl)-4-nitrobenzohydrazide
CID 53437534

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoacetyl)-4-nitrobenzohydrazide?
The IUPAC name of N-(2-cyanoacetyl)-4-nitrobenzohydrazide (CID 19902495) is N-(2-cyanoacetyl)-4-nitrobenzohydrazide.
What is the SMILES notation for N-(2-cyanoacetyl)-4-nitrobenzohydrazide?
The canonical SMILES for N-(2-cyanoacetyl)-4-nitrobenzohydrazide is N#CCC(=O)N(N)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanoacetyl)-4-nitrobenzohydrazide?
The InChIKey is LVUJUHOWVFMCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c11-6-5-9(15)13(12)10(16)7-1-3-8(4-2-7)14(17)18/h1-4H,5,12H2.
What are the key properties of N-(2-cyanoacetyl)-4-nitrobenzohydrazide?
N-(2-cyanoacetyl)-4-nitrobenzohydrazide has a molecular weight of 248.20 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoacetyl)-4-nitrobenzohydrazide is sourced from PubChem (CID 19902495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).