(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

C14H18ClN3O3 — CID 79026023

IUPAC(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1N(C)C
InChIInChI=1S/C14H18ClN3O3/c1-9-7-17(8-13(9)16(2)3)14(19)11-6-10(15)4-5-12(11)18(20)21/h4-6,9,13H,7-8H2,1-3H3
InChIKeyORCNNRBEEHXDEQ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.27
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (PubChem CID 79026023) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
PubChem CID79026023
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1N(C)C
InChIInChI=1S/C14H18ClN3O3/c1-9-7-17(8-13(9)16(2)3)14(19)11-6-10(15)4-5-12(11)18(20)21/h4-6,9,13H,7-8H2,1-3H3
InChIKeyORCNNRBEEHXDEQ-UHFFFAOYSA-N
XLogP2.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.27
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

(4-chloro-2-hydroxyphenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026063
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone (CID 79026023) is (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is CC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1N(C)C.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
The InChIKey is ORCNNRBEEHXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-7-17(8-13(9)16(2)3)14(19)11-6-10(15)4-5-12(11)18(20)21/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone has a molecular weight of 311.77 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 79026023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).