5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide

C16H18BrClN4O4 — CID 178073782

IUPAC5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CCC2CN(C(=O)CCl)CC21
InChIInChI=1S/C16H18BrClN4O4/c1-19-16(24)11-4-10(17)5-12(22(25)26)15(11)21-3-2-9-7-20(8-13(9)21)14(23)6-18/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,24)
InChIKeyNQBUVPVYTPOVHM-UHFFFAOYSA-N
MW445.70 g/mol
LogP1.99
Rot. Bonds4

About 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide

5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide (PubChem CID 178073782) has the molecular formula C16H18BrClN4O4 and a molecular weight of 445.70 g/mol. Its IUPAC name is 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide
PubChem CID178073782
Molecular FormulaC16H18BrClN4O4
Molecular Weight445.70 g/mol
Exact Mass444.02
IUPAC Name5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CCC2CN(C(=O)CCl)CC21
InChIInChI=1S/C16H18BrClN4O4/c1-19-16(24)11-4-10(17)5-12(22(25)26)15(11)21-3-2-9-7-20(8-13(9)21)14(23)6-18/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,24)
InChIKeyNQBUVPVYTPOVHM-UHFFFAOYSA-N
XLogP1.99
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.70
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
5-bromo-2-[[1-(2-chloroacetyl)pyrrolidin-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 178073776
5-bromo-N-methyl-3-nitro-2-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 178073766
2-[[(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]amino]-5-bromo-N-methyl-3-nitrobenzamide
CID 164820598
1-(5-bromo-2-fluoro-3-nitrophenyl)-2-chloroethanone
CID 131626004
5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
CID 164820596
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
CID 100803025
4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-N-methyl-2-nitrobenzamide
CID 67115026
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-N-methyl-2-nitrobenzamide
CID 94797085

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide (CID 178073782) is 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CCC2CN(C(=O)CCl)CC21.
What is the InChIKey of 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is NQBUVPVYTPOVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN4O4/c1-19-16(24)11-4-10(17)5-12(22(25)26)15(11)21-3-2-9-7-20(8-13(9)21)14(23)6-18/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,24).
What are the key properties of 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide?
5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 445.70 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-(2-chloroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 178073782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).