5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

C21H18ClN3O4 — CID 90551039

IUPAC5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H18ClN3O4/c22-16-8-11-19(25(28)29)18(14-16)21(27)23-12-3-4-15-6-9-17(10-7-15)24-13-2-1-5-20(24)26/h6-11,14H,1-2,5,12-13H2,(H,23,27)
InChIKeyNBLBTHCVAYBFCA-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.55
Rot. Bonds4

About 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90551039) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
PubChem CID90551039
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H18ClN3O4/c22-16-8-11-19(25(28)29)18(14-16)21(27)23-12-3-4-15-6-9-17(10-7-15)24-13-2-1-5-20(24)26/h6-11,14H,1-2,5,12-13H2,(H,23,27)
InChIKeyNBLBTHCVAYBFCA-UHFFFAOYSA-N
XLogP3.55
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.55
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551034
5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551033
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
3-methoxy-1-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90551137
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
5-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90551143
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
6-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1H-pyridazine-3-carboxamide
CID 90550936
3-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551003
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (CID 90551039) is 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is NBLBTHCVAYBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-16-8-11-19(25(28)29)18(14-16)21(27)23-12-3-4-15-6-9-17(10-7-15)24-13-2-1-5-20(24)26/h6-11,14H,1-2,5,12-13H2,(H,23,27).
What are the key properties of 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 411.85 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90551039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).