N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide

C13H17N4O3+ — CID 4745365

IUPACN'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide
SMILESC[NH+]1CC=C(NNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O3/c1-16-7-5-11(6-8-16)14-15-13(18)10-3-2-4-12(9-10)17(19)20/h2-5,9,14H,6-8H2,1H3,(H,15,18)/p+1
InChIKeyTUDDSYKUEAIMEE-UHFFFAOYSA-O
MW277.30 g/mol
LogP-0.37
Rot. Bonds4

About N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide

N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide (PubChem CID 4745365) has the molecular formula C13H17N4O3+ and a molecular weight of 277.30 g/mol. Its IUPAC name is N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide
PubChem CID4745365
Molecular FormulaC13H17N4O3+
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC NameN'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide
SMILESC[NH+]1CC=C(NNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16N4O3/c1-16-7-5-11(6-8-16)14-15-13(18)10-3-2-4-12(9-10)17(19)20/h2-5,9,14H,6-8H2,1H3,(H,15,18)/p+1
InChIKeyTUDDSYKUEAIMEE-UHFFFAOYSA-O
XLogP-0.37
TPSA88.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-nitrobenzohydrazide
CID 4745366
N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7722119
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
1-cyclopropyl-3-[(3-nitrobenzoyl)amino]urea
CID 47131760
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide
CID 7102753

Frequently Asked Questions

What is the IUPAC name of N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide?
The IUPAC name of N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide (CID 4745365) is N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide.
What is the SMILES notation for N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide?
The canonical SMILES for N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide is C[NH+]1CC=C(NNC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide?
The InChIKey is TUDDSYKUEAIMEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O3/c1-16-7-5-11(6-8-16)14-15-13(18)10-3-2-4-12(9-10)17(19)20/h2-5,9,14H,6-8H2,1H3,(H,15,18)/p+1.
What are the key properties of N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide?
N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide has a molecular weight of 277.30 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide is sourced from PubChem (CID 4745365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).