methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate

C14H19N3O4 — CID 170335545

IUPACmethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C14H19N3O4/c1-15-5-7-16(8-6-15)13-4-3-12(17(19)20)9-11(13)10-14(18)21-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyOQARJHNKHRKYKG-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.06
Rot. Bonds4

About methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate

methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate (PubChem CID 170335545) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
PubChem CID170335545
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1
InChIInChI=1S/C14H19N3O4/c1-15-5-7-16(8-6-15)13-4-3-12(17(19)20)9-11(13)10-14(18)21-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyOQARJHNKHRKYKG-UHFFFAOYSA-N
XLogP1.06
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetamide
CID 171546733
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 17274872
ethyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]acetate
CID 71053653
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
(4-fluorophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 10807301
(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate (CID 170335545) is methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])ccc1N1CCN(C)CC1.
What is the InChIKey of methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate?
The InChIKey is OQARJHNKHRKYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-5-7-16(8-6-15)13-4-3-12(17(19)20)9-11(13)10-14(18)21-2/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate?
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate has a molecular weight of 293.32 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate is sourced from PubChem (CID 170335545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).