(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone

C12H14N4O5 — CID 59139090

IUPAC(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14N4O5/c1-13-4-6-14(7-5-13)12(17)9-2-3-10(15(18)19)11(8-9)16(20)21/h2-3,8H,4-7H2,1H3
InChIKeyWENXBQBOYXBODV-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.89
Rot. Bonds3

About (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone

(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 59139090) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID59139090
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14N4O5/c1-13-4-6-14(7-5-13)12(17)9-2-3-10(15(18)19)11(8-9)16(20)21/h2-3,8H,4-7H2,1H3
InChIKeyWENXBQBOYXBODV-UHFFFAOYSA-N
XLogP0.89
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
CID 118286407
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312

Frequently Asked Questions

What is the IUPAC name of (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 59139090) is (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WENXBQBOYXBODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-13-4-6-14(7-5-13)12(17)9-2-3-10(15(18)19)11(8-9)16(20)21/h2-3,8H,4-7H2,1H3.
What are the key properties of (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 294.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59139090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).