1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone

C14H19N3O4 — CID 110026599

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
SMILESCC(O)C1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-10(18)11-6-7-16(9-11)14(19)8-15-12-4-2-3-5-13(12)17(20)21/h2-5,10-11,15,18H,6-9H2,1H3
InChIKeyNKMPWUWJOJMFPR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.24
Rot. Bonds5

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone (PubChem CID 110026599) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
PubChem CID110026599
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone
SMILESCC(O)C1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-10(18)11-6-7-16(9-11)14(19)8-15-12-4-2-3-5-13(12)17(20)21/h2-5,10-11,15,18H,6-9H2,1H3
InChIKeyNKMPWUWJOJMFPR-UHFFFAOYSA-N
XLogP1.24
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
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

1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128
5-methyl-1-[2-(2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118577
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(2-nitroanilino)propan-1-one;hydrochloride
CID 119593457
2-(2,6-dimethylanilino)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110022871
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
(3aS,6aR)-2-[2-(2-nitroanilino)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683809
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 47802373
N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
CID 111433406
2-(tert-butylamino)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112625258
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone (CID 110026599) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone is CC(O)C1CCN(C(=O)CNc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone?
The InChIKey is NKMPWUWJOJMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(18)11-6-7-16(9-11)14(19)8-15-12-4-2-3-5-13(12)17(20)21/h2-5,10-11,15,18H,6-9H2,1H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone has a molecular weight of 293.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2-nitroanilino)ethanone is sourced from PubChem (CID 110026599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).