3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide

C18H16N4O6 — CID 7304298

IUPAC3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O6/c23-17(13-9-15(21(25)26)11-16(10-13)22(27)28)19-14-5-3-12(4-6-14)18(24)20-7-1-2-8-20/h3-6,9-11H,1-2,7-8H2,(H,19,23)
InChIKeyCEFSHOZSGOZIIC-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.99
Rot. Bonds5

About 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide

3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 7304298) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
PubChem CID7304298
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O6/c23-17(13-9-15(21(25)26)11-16(10-13)22(27)28)19-14-5-3-12(4-6-14)18(24)20-7-1-2-8-20/h3-6,9-11H,1-2,7-8H2,(H,19,23)
InChIKeyCEFSHOZSGOZIIC-UHFFFAOYSA-N
XLogP2.99
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664
5-methyl-4-nitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 39683107
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
N-[4-(azepane-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 17199064
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 7304298) is 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
The InChIKey is CEFSHOZSGOZIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c23-17(13-9-15(21(25)26)11-16(10-13)22(27)28)19-14-5-3-12(4-6-14)18(24)20-7-1-2-8-20/h3-6,9-11H,1-2,7-8H2,(H,19,23).
What are the key properties of 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide?
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 384.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 7304298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).