(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone

C13H17N3O3 — CID 82993428

IUPAC(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C13H17N3O3/c1-13(2)9-15(8-7-14-13)12(17)10-5-3-4-6-11(10)16(18)19/h3-6,14H,7-9H2,1-2H3
InChIKeyDNTNCRLXUWHHTB-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.42
Rot. Bonds2

About (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone

(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone (PubChem CID 82993428) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
PubChem CID82993428
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C13H17N3O3/c1-13(2)9-15(8-7-14-13)12(17)10-5-3-4-6-11(10)16(18)19/h3-6,14H,7-9H2,1-2H3
InChIKeyDNTNCRLXUWHHTB-UHFFFAOYSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.42
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-bromophenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79015131
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
(3,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 79506096
(3,3-dimethylpiperazin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 79507363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
(3,3-dimethylpiperazin-1-yl)-(1H-indol-3-yl)methanone
CID 115273190
3-ethyl-1-(2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146682
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(2,6-dihydroxyphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 107688424
(3,3-dimethylpiperazin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 79014930
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone (CID 82993428) is (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone is CC1(C)CN(C(=O)c2ccccc2[N+](=O)[O-])CCN1.
What is the InChIKey of (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is DNTNCRLXUWHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2)9-15(8-7-14-13)12(17)10-5-3-4-6-11(10)16(18)19/h3-6,14H,7-9H2,1-2H3.
What are the key properties of (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone?
(3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 263.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperazin-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 82993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).