2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

C14H17ClN2O4 — CID 110026527

IUPAC2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCC(O)C1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C14H17ClN2O4/c1-9(18)11-4-5-16(8-11)14(19)6-10-2-3-12(17(20)21)7-13(10)15/h2-3,7,9,11,18H,4-6,8H2,1H3
InChIKeyGOQYHATXUMMJBE-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.02
Rot. Bonds4

About 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 110026527) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID110026527
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCC(O)C1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C14H17ClN2O4/c1-9(18)11-4-5-16(8-11)14(19)6-10-2-3-12(17(20)21)7-13(10)15/h2-3,7,9,11,18H,4-6,8H2,1H3
InChIKeyGOQYHATXUMMJBE-UHFFFAOYSA-N
XLogP2.02
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119485212
2-(2-chloro-4-methoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023582
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536229
3-(2-chloro-4-nitrophenyl)-1-cyclopropylpropan-1-ol
CID 63354831
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
2-(2-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112623814

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 110026527) is 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is CC(O)C1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is GOQYHATXUMMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9(18)11-4-5-16(8-11)14(19)6-10-2-3-12(17(20)21)7-13(10)15/h2-3,7,9,11,18H,4-6,8H2,1H3.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 312.75 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110026527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).