(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone

C26H32N8O10 — CID 159376289

IUPAC(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.CCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/2C13H16N4O5/c2*1-2-14-3-5-15(6-4-14)13(18)10-7-11(16(19)20)9-12(8-10)17(21)22/h2*7-9H,2-6H2,1H3
InChIKeyLKIWYYZGJGTPGS-UHFFFAOYSA-N
MW616.59 g/mol
LogP2.56
Rot. Bonds8

About (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone

(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone (PubChem CID 159376289) has the molecular formula C26H32N8O10 and a molecular weight of 616.59 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
PubChem CID159376289
Molecular FormulaC26H32N8O10
Molecular Weight616.59 g/mol
Exact Mass616.22
IUPAC Name(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.CCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/2C13H16N4O5/c2*1-2-14-3-5-15(6-4-14)13(18)10-7-11(16(19)20)9-12(8-10)17(21)22/h2*7-9H,2-6H2,1H3
InChIKeyLKIWYYZGJGTPGS-UHFFFAOYSA-N
XLogP2.56
TPSA219.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 171662748
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 88700625
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone
CID 106838782

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone (CID 159376289) is (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.CCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is LKIWYYZGJGTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N4O5/c2*1-2-14-3-5-15(6-4-14)13(18)10-7-11(16(19)20)9-12(8-10)17(21)22/h2*7-9H,2-6H2,1H3.
What are the key properties of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone?
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 616.59 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 159376289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).