(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone

C10H8Cl2N2O4 — CID 107191715

IUPAC(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)N1CC(O)C1
InChIInChI=1S/C10H8Cl2N2O4/c11-8-2-5(14(17)18)1-7(9(8)12)10(16)13-3-6(15)4-13/h1-2,6,15H,3-4H2
InChIKeyYFEXCYABBCHTFM-UHFFFAOYSA-N
MW291.09 g/mol
LogP1.72
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone

(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 107191715) has the molecular formula C10H8Cl2N2O4 and a molecular weight of 291.09 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
PubChem CID107191715
Molecular FormulaC10H8Cl2N2O4
Molecular Weight291.09 g/mol
Exact Mass289.99
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)N1CC(O)C1
InChIInChI=1S/C10H8Cl2N2O4/c11-8-2-5(14(17)18)1-7(9(8)12)10(16)13-3-6(15)4-13/h1-2,6,15H,3-4H2
InChIKeyYFEXCYABBCHTFM-UHFFFAOYSA-N
XLogP1.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 51.72
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

(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
3-(3-hydroxyazetidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
CID 63106058
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone (CID 107191715) is (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone is O=C(c1cc([N+](=O)[O-])cc(Cl)c1Cl)N1CC(O)C1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is YFEXCYABBCHTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O4/c11-8-2-5(14(17)18)1-7(9(8)12)10(16)13-3-6(15)4-13/h1-2,6,15H,3-4H2.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 291.09 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 107191715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).