N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide

C16H12N4O6 — CID 5042080

IUPACN'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide
SMILESC#CCOc1ccccc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O6/c1-2-9-26-15-6-4-3-5-12(15)16(21)18-17-13-8-7-11(19(22)23)10-14(13)20(24)25/h1,3-8,10,17H,9H2,(H,18,21)
InChIKeyHKNLHFLYDTXCNO-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.27
Rot. Bonds7

About N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide

N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide (PubChem CID 5042080) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide.

Molecular Properties

Compound NameN'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide
PubChem CID5042080
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC NameN'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide
SMILESC#CCOc1ccccc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N4O6/c1-2-9-26-15-6-4-3-5-12(15)16(21)18-17-13-8-7-11(19(22)23)10-14(13)20(24)25/h1,3-8,10,17H,9H2,(H,18,21)
InChIKeyHKNLHFLYDTXCNO-UHFFFAOYSA-N
XLogP2.27
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-[(2,4-dinitroanilino)carbamoyl]phenolate;N'-(2,4-dinitrophenyl)-2-hydroxybenzohydrazide;ethanolate;hydroxide
CID 158836873
N'-(2,4-dinitrophenyl)-4-fluorobenzohydrazide
CID 4507199
N'-(2,4-dinitrophenyl)-2-phenylquinoline-4-carbohydrazide
CID 3403486
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
2-(2,4-dinitroanilino)-N-ethylbenzamide
CID 4949475
N-(2-chloro-4-nitrophenyl)-2-ethoxybenzamide
CID 2931673
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
[2-(2,4-dinitrophenyl)hydrazinyl]phosphonic acid
CID 23421481
1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 56639891
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
2-anilino-N'-(2,4-dinitrophenyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 3837233

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide?
The IUPAC name of N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide (CID 5042080) is N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide.
What is the SMILES notation for N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide?
The canonical SMILES for N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide is C#CCOc1ccccc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide?
The InChIKey is HKNLHFLYDTXCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6/c1-2-9-26-15-6-4-3-5-12(15)16(21)18-17-13-8-7-11(19(22)23)10-14(13)20(24)25/h1,3-8,10,17H,9H2,(H,18,21).
What are the key properties of N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide?
N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide has a molecular weight of 356.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dinitrophenyl)-2-prop-2-ynoxybenzohydrazide is sourced from PubChem (CID 5042080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).