1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride

C14H16ClN3O4 — CID 50879714

IUPAC1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc([N+](=O)[O-])ccc1NCCN1CC(C(=O)Cl)CC1=O
InChIInChI=1S/C14H16ClN3O4/c1-9-6-11(18(21)22)2-3-12(9)16-4-5-17-8-10(14(15)20)7-13(17)19/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeySQHZTNZTCZQYIL-UHFFFAOYSA-N
MW325.75 g/mol
LogP1.93
Rot. Bonds6

About 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride

1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 50879714) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID50879714
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC Name1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1cc([N+](=O)[O-])ccc1NCCN1CC(C(=O)Cl)CC1=O
InChIInChI=1S/C14H16ClN3O4/c1-9-6-11(18(21)22)2-3-12(9)16-4-5-17-8-10(14(15)20)7-13(17)19/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeySQHZTNZTCZQYIL-UHFFFAOYSA-N
XLogP1.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

1-[2-(2-methoxy-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879726
1-[2-(4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50879749
1-benzyl-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17478737
N-(2-methyl-4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080530
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108767439
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
(3R)-1-[(2R)-1-methoxypropan-2-yl]-N-(2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364965
N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide
CID 75119511
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
1-butyl-N-[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 17153481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride (CID 50879714) is 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride is Cc1cc([N+](=O)[O-])ccc1NCCN1CC(C(=O)Cl)CC1=O.
What is the InChIKey of 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is SQHZTNZTCZQYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4/c1-9-6-11(18(21)22)2-3-12(9)16-4-5-17-8-10(14(15)20)7-13(17)19/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride?
1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 325.75 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-4-nitroanilino)ethyl]-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 50879714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).