2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride

C15H21ClN4O4 — CID 45261303

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
SMILESCOc1cc(C(C#N)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-17-4-6-18(7-5-17)13(10-16)11-8-14(22-2)15(23-3)9-12(11)19(20)21;/h8-9,13H,4-7H2,1-3H3;1H
InChIKeySFXMVVPMKAIDOX-UHFFFAOYSA-N
MW356.81 g/mol
LogP1.85
Rot. Bonds5

About 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride

2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride (PubChem CID 45261303) has the molecular formula C15H21ClN4O4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
PubChem CID45261303
Molecular FormulaC15H21ClN4O4
Molecular Weight356.81 g/mol
Exact Mass356.13
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride
SMILESCOc1cc(C(C#N)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C15H20N4O4.ClH/c1-17-4-6-18(7-5-17)13(10-16)11-8-14(22-2)15(23-3)9-12(11)19(20)21;/h8-9,13H,4-7H2,1-3H3;1H
InChIKeySFXMVVPMKAIDOX-UHFFFAOYSA-N
XLogP1.85
TPSA91.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride (CID 45261303) is 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride is COc1cc(C(C#N)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
The InChIKey is SFXMVVPMKAIDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4.ClH/c1-17-4-6-18(7-5-17)13(10-16)11-8-14(22-2)15(23-3)9-12(11)19(20)21;/h8-9,13H,4-7H2,1-3H3;1H.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride?
2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride has a molecular weight of 356.81 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetonitrile;hydrochloride is sourced from PubChem (CID 45261303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).