(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

C12H15ClN4O5 — CID 110168691

IUPAC(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C12H14N4O5.ClH/c1-13-2-4-14(5-3-13)12(17)9-6-10(15(18)19)8-11(7-9)16(20)21;/h6-8H,2-5H2,1H3;1H
InChIKeyKUOCLINIALKRPV-UHFFFAOYSA-N
MW330.73 g/mol
LogP1.31
Rot. Bonds3

About (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 110168691) has the molecular formula C12H15ClN4O5 and a molecular weight of 330.73 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID110168691
Molecular FormulaC12H15ClN4O5
Molecular Weight330.73 g/mol
Exact Mass330.07
IUPAC Name(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C12H14N4O5.ClH/c1-13-2-4-14(5-3-13)12(17)9-6-10(15(18)19)8-11(7-9)16(20)21;/h6-8H,2-5H2,1H3;1H
InChIKeyKUOCLINIALKRPV-UHFFFAOYSA-N
XLogP1.31
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 51.31
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-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 20544741
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-methylpiperazin-1-yl)-(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 20544709
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 171662748

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 110168691) is (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is KUOCLINIALKRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5.ClH/c1-13-2-4-14(5-3-13)12(17)9-6-10(15(18)19)8-11(7-9)16(20)21;/h6-8H,2-5H2,1H3;1H.
What are the key properties of (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 330.73 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 110168691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).