(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride

C12H11ClN2O5 — CID 94075980

IUPAC(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCOc1ccc([N+](=O)[O-])cc1N1C[C@H](C(=O)Cl)CC1=O
InChIInChI=1S/C12H11ClN2O5/c1-20-10-3-2-8(15(18)19)5-9(10)14-6-7(12(13)17)4-11(14)16/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1
InChIKeyKYRYMQQNCXEABR-SSDOTTSWSA-N
MW298.68 g/mol
LogP1.72
Rot. Bonds4

About (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride

(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94075980) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94075980
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCOc1ccc([N+](=O)[O-])cc1N1C[C@H](C(=O)Cl)CC1=O
InChIInChI=1S/C12H11ClN2O5/c1-20-10-3-2-8(15(18)19)5-9(10)14-6-7(12(13)17)4-11(14)16/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1
InChIKeyKYRYMQQNCXEABR-SSDOTTSWSA-N
XLogP1.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
N-(2-chloro-5-nitrophenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191888
1-(2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43025512
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17191894
(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 94075980) is (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride is COc1ccc([N+](=O)[O-])cc1N1C[C@H](C(=O)Cl)CC1=O.
What is the InChIKey of (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is KYRYMQQNCXEABR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-20-10-3-2-8(15(18)19)5-9(10)14-6-7(12(13)17)4-11(14)16/h2-3,5,7H,4,6H2,1H3/t7-/m1/s1.
What are the key properties of (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride?
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 298.68 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94075980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).