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

C12H13Cl2N3O3 — CID 107192159

IUPAC(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1N
InChIInChI=1S/C12H13Cl2N3O3/c1-6-4-16(5-10(6)15)12(18)8-2-7(17(19)20)3-9(13)11(8)14/h2-3,6,10H,4-5,15H2,1H3
InChIKeyMSTDRKLNTWXXMM-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.32
Rot. Bonds2

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

(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone (PubChem CID 107192159) has the molecular formula C12H13Cl2N3O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
PubChem CID107192159
Molecular FormulaC12H13Cl2N3O3
Molecular Weight318.16 g/mol
Exact Mass317.03
IUPAC Name(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
SMILESCC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1N
InChIInChI=1S/C12H13Cl2N3O3/c1-6-4-16(5-10(6)15)12(18)8-2-7(17(19)20)3-9(13)11(8)14/h2-3,6,10H,4-5,15H2,1H3
InChIKeyMSTDRKLNTWXXMM-UHFFFAOYSA-N
XLogP2.32
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.32
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
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
(2,3-dichloro-5-nitrophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 107187498
(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
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone?
The IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone (CID 107192159) is (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone?
The canonical SMILES for (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone is CC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1N.
What is the InChIKey of (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone?
The InChIKey is MSTDRKLNTWXXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O3/c1-6-4-16(5-10(6)15)12(18)8-2-7(17(19)20)3-9(13)11(8)14/h2-3,6,10H,4-5,15H2,1H3.
What are the key properties of (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone?
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone has a molecular weight of 318.16 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone is sourced from PubChem (CID 107192159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).