methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C12H10BrClN2O5 — CID 168694528

IUPACmethyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(Br)cc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10BrClN2O5/c1-21-12(18)6-2-10(17)15(5-6)11-8(13)3-7(14)4-9(11)16(19)20/h3-4,6H,2,5H2,1H3
InChIKeyNIGNKKJWCCLTAL-UHFFFAOYSA-N
MW377.58 g/mol
LogP2.54
Rot. Bonds3

About methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694528) has the molecular formula C12H10BrClN2O5 and a molecular weight of 377.58 g/mol. Its IUPAC name is methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694528
Molecular FormulaC12H10BrClN2O5
Molecular Weight377.58 g/mol
Exact Mass375.95
IUPAC Namemethyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(Br)cc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10BrClN2O5/c1-21-12(18)6-2-10(17)15(5-6)11-8(13)3-7(14)4-9(11)16(19)20/h3-4,6H,2,5H2,1H3
InChIKeyNIGNKKJWCCLTAL-UHFFFAOYSA-N
XLogP2.54
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694483
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715273
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855
methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694987
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694528) is methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2c(Br)cc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NIGNKKJWCCLTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O5/c1-21-12(18)6-2-10(17)15(5-6)11-8(13)3-7(14)4-9(11)16(19)20/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 377.58 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).