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

C14H16ClN3O4 — CID 34841380

IUPAC2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H16ClN3O4/c15-12-9-10(18(21)22)4-5-11(12)14(20)16-6-2-8-17-7-1-3-13(17)19/h4-5,9H,1-3,6-8H2,(H,16,20)
InChIKeyBRNNDKFIUZEZOC-UHFFFAOYSA-N
MW325.75 g/mol
LogP1.99
Rot. Bonds6

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

2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 34841380) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID34841380
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC Name2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCC1=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H16ClN3O4/c15-12-9-10(18(21)22)4-5-11(12)14(20)16-6-2-8-17-7-1-3-13(17)19/h4-5,9H,1-3,6-8H2,(H,16,20)
InChIKeyBRNNDKFIUZEZOC-UHFFFAOYSA-N
XLogP1.99
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 30483231
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
2-[(3-nitrophenyl)sulfonylamino]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46613626
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
3-chloro-4-iodo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 103734648
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 34841380) is 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is O=C(NCCCN1CCCC1=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is BRNNDKFIUZEZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4/c15-12-9-10(18(21)22)4-5-11(12)14(20)16-6-2-8-17-7-1-3-13(17)19/h4-5,9H,1-3,6-8H2,(H,16,20).
What are the key properties of 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 325.75 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 34841380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).