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

C15H18N4O9 — CID 18590544

IUPAC(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
SMILESCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H16N4O5.C2H2O4/c1-2-14-3-5-15(6-4-14)13(18)10-7-11(16(19)20)9-12(8-10)17(21)22;3-1(4)2(5)6/h7-9H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyIJGHEKWVUZEMMX-UHFFFAOYSA-N
MW398.33 g/mol
LogP0.44
Rot. Bonds4

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

(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid (PubChem CID 18590544) has the molecular formula C15H18N4O9 and a molecular weight of 398.33 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
PubChem CID18590544
Molecular FormulaC15H18N4O9
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
SMILESCCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H16N4O5.C2H2O4/c1-2-14-3-5-15(6-4-14)13(18)10-7-11(16(19)20)9-12(8-10)17(21)22;3-1(4)2(5)6/h7-9H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyIJGHEKWVUZEMMX-UHFFFAOYSA-N
XLogP0.44
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(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
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
4-(3,5-dinitrobenzoyl)-8-ethyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360389
(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 88700625
3-nitro-5-(3-propylpiperidine-1-carbonyl)benzoic acid
CID 120550849

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The IUPAC name of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid (CID 18590544) is (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid.
What is the SMILES notation for (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The canonical SMILES for (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid is CCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
The InChIKey is IJGHEKWVUZEMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5.C2H2O4/c1-2-14-3-5-15(6-4-14)13(18)10-7-11(16(19)20)9-12(8-10)17(21)22;3-1(4)2(5)6/h7-9H,2-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid?
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid has a molecular weight of 398.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 18590544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).