(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride

C14H20ClN3O3 — CID 120570541

IUPAC(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-9-8-12(17(19)20)4-5-13(9)14(18)16-7-6-15-10(2)11(16)3;/h4-5,8,10-11,15H,6-7H2,1-3H3;1H
InChIKeyVKQCKNPKOLPJHW-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.15
Rot. Bonds2

About (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride (PubChem CID 120570541) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride
PubChem CID120570541
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-9-8-12(17(19)20)4-5-13(9)14(18)16-7-6-15-10(2)11(16)3;/h4-5,8,10-11,15H,6-7H2,1-3H3;1H
InChIKeyVKQCKNPKOLPJHW-UHFFFAOYSA-N
XLogP2.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.15
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-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450
[(2S,3S)-2,3-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl]-(2-methyl-4-nitrophenyl)methanone
CID 124568979
(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
CID 120571128
(2,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572277
(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571762
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
(2,4-difluoro-5-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571461
(2,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570274
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 81483341
(2,5-dimethylfuran-3-yl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572283

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride (CID 120570541) is (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride is Cc1cc([N+](=O)[O-])ccc1C(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride?
The InChIKey is VKQCKNPKOLPJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-9-8-12(17(19)20)4-5-13(9)14(18)16-7-6-15-10(2)11(16)3;/h4-5,8,10-11,15H,6-7H2,1-3H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120570541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).