(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

C12H13Cl2N3O3 — CID 107187023

IUPAC(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C12H13Cl2N3O3/c1-15-2-4-16(5-3-15)12(18)9-6-8(17(19)20)7-10(13)11(9)14/h6-7H,2-5H2,1H3
InChIKeyRGYPGFOJSFGDIJ-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.29
Rot. Bonds2

About (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 107187023) has the molecular formula C12H13Cl2N3O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID107187023
Molecular FormulaC12H13Cl2N3O3
Molecular Weight318.16 g/mol
Exact Mass317.03
IUPAC Name(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C12H13Cl2N3O3/c1-15-2-4-16(5-3-15)12(18)9-6-8(17(19)20)7-10(13)11(9)14/h6-7H,2-5H2,1H3
InChIKeyRGYPGFOJSFGDIJ-UHFFFAOYSA-N
XLogP2.29
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
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)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 107187023) is (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1.
What is the InChIKey of (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RGYPGFOJSFGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3/c1-15-2-4-16(5-3-15)12(18)9-6-8(17(19)20)7-10(13)11(9)14/h6-7H,2-5H2,1H3.
What are the key properties of (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 318.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 107187023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).