4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

C18H15ClN4O6 — CID 4098524

IUPAC4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C1CCCN1CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O6/c19-15-8-3-12(10-16(15)23(28)29)18(25)21(11-20-9-1-2-17(20)24)13-4-6-14(7-5-13)22(26)27/h3-8,10H,1-2,9,11H2
InChIKeyOKDACWWCFXUQBP-UHFFFAOYSA-N
MW418.79 g/mol
LogP3.38
Rot. Bonds6

About 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide

4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 4098524) has the molecular formula C18H15ClN4O6 and a molecular weight of 418.79 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
PubChem CID4098524
Molecular FormulaC18H15ClN4O6
Molecular Weight418.79 g/mol
Exact Mass418.07
IUPAC Name4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
SMILESO=C1CCCN1CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O6/c19-15-8-3-12(10-16(15)23(28)29)18(25)21(11-20-9-1-2-17(20)24)13-4-6-14(7-5-13)22(26)27/h3-8,10H,1-2,9,11H2
InChIKeyOKDACWWCFXUQBP-UHFFFAOYSA-N
XLogP3.38
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 53.38
H-Bond Donors ≤ 50
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

4-chloro-N-(3-chlorophenyl)-3-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3576394
4-[(4-nitrobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzamide
CID 3429807
N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-4-(trifluoromethyl)benzamide
CID 4082079
3,4-dimethoxy-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4256667
2-bromo-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4275302
N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-phenylacetamide
CID 5051528
N-(2-fluorophenyl)-4-methyl-3-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4134618
2-chloro-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4092926
N-(3-chloro-4-methylphenyl)-4-fluoro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4099523
5-bromo-2-chloro-N-(4-methylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4301432
N-(4-fluorophenyl)-3,4-dimethyl-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3244651
N-(4-chloro-3-nitrophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55414254

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide (CID 4098524) is 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is O=C1CCCN1CN(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is OKDACWWCFXUQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O6/c19-15-8-3-12(10-16(15)23(28)29)18(25)21(11-20-9-1-2-17(20)24)13-4-6-14(7-5-13)22(26)27/h3-8,10H,1-2,9,11H2.
What are the key properties of 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide?
4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 418.79 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(4-nitrophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 4098524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).