3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide

C13H18N4O4 — CID 115549566

IUPAC3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(NN)c1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C13H18N4O4/c1-8(11-6-3-7-21-11)15-13(18)9-4-2-5-10(16-14)12(9)17(19)20/h2,4-5,8,11,16H,3,6-7,14H2,1H3,(H,15,18)
InChIKeyQNDXYFGHUCQBFT-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.18
Rot. Bonds5

About 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide

3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide (PubChem CID 115549566) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
PubChem CID115549566
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(NN)c1[N+](=O)[O-])C1CCCO1
InChIInChI=1S/C13H18N4O4/c1-8(11-6-3-7-21-11)15-13(18)9-4-2-5-10(16-14)12(9)17(19)20/h2,4-5,8,11,16H,3,6-7,14H2,1H3,(H,15,18)
InChIKeyQNDXYFGHUCQBFT-UHFFFAOYSA-N
XLogP1.18
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
CID 115542172
3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
N-(dicyclopropylmethyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549532
1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
2,3-difluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62648709
2-anilino-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 42955770
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103297145
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
N-[1-(oxolan-2-yl)ethyl]-1H-indole-4-carboxamide
CID 43581991
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 51683131

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The IUPAC name of 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide (CID 115549566) is 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The canonical SMILES for 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide is CC(NC(=O)c1cccc(NN)c1[N+](=O)[O-])C1CCCO1.
What is the InChIKey of 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
The InChIKey is QNDXYFGHUCQBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8(11-6-3-7-21-11)15-13(18)9-4-2-5-10(16-14)12(9)17(19)20/h2,4-5,8,11,16H,3,6-7,14H2,1H3,(H,15,18).
What are the key properties of 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide?
3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide has a molecular weight of 294.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-2-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide is sourced from PubChem (CID 115549566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).