N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide

C19H17N4O5+ — CID 53289970

IUPACN-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC1
InChIInChI=1S/C19H16N4O5/c24-18(13-5-4-8-16(11-13)23(26)27)21(14-9-10-14)12-17-19(25)28-20-22(17)15-6-2-1-3-7-15/h1-8,11,14H,9-10,12H2/p+1
InChIKeyISWXZCISVRZKDV-UHFFFAOYSA-O
MW381.37 g/mol
LogP1.96
Rot. Bonds6

About N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide

N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide (PubChem CID 53289970) has the molecular formula C19H17N4O5+ and a molecular weight of 381.37 g/mol. Its IUPAC name is N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
PubChem CID53289970
Molecular FormulaC19H17N4O5+
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC NameN-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC1
InChIInChI=1S/C19H16N4O5/c24-18(13-5-4-8-16(11-13)23(26)27)21(14-9-10-14)12-17-19(25)28-20-22(17)15-6-2-1-3-7-15/h1-8,11,14H,9-10,12H2/p+1
InChIKeyISWXZCISVRZKDV-UHFFFAOYSA-O
XLogP1.96
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-cyclopropyl-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289980
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
N-cyclopropyl-4-fluoro-N-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]benzamide
CID 53289962
N-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
3-nitro-N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 66545519
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
CID 1057129
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
CID 40851257
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-nitrobenzamide
CID 61230667
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3323883
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
The IUPAC name of N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide (CID 53289970) is N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1c(=O)o[nH][n+]1-c1ccccc1)C1CC1.
What is the InChIKey of N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
The InChIKey is ISWXZCISVRZKDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N4O5/c24-18(13-5-4-8-16(11-13)23(26)27)21(14-9-10-14)12-17-19(25)28-20-22(17)15-6-2-1-3-7-15/h1-8,11,14H,9-10,12H2/p+1.
What are the key properties of N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide?
N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide has a molecular weight of 381.37 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide is sourced from PubChem (CID 53289970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).