3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide

C17H22N4O4 — CID 135135044

IUPAC3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide
SMILESC=C(C)/C(C)=[N+](/[O-])c1c(N=O)cccc1OC(=O)N1CCN(C)CC1
InChIInChI=1S/C17H22N4O4/c1-12(2)13(3)21(24)16-14(18-23)6-5-7-15(16)25-17(22)20-10-8-19(4)9-11-20/h5-7H,1,8-11H2,2-4H3/b21-13+
InChIKeyWPKWKQKQEIJBLO-FYJGNVAPSA-N
MW346.39 g/mol
LogP3.01
Rot. Bonds4

About 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide

3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide (PubChem CID 135135044) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide
PubChem CID135135044
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide
SMILESC=C(C)/C(C)=[N+](/[O-])c1c(N=O)cccc1OC(=O)N1CCN(C)CC1
InChIInChI=1S/C17H22N4O4/c1-12(2)13(3)21(24)16-14(18-23)6-5-7-15(16)25-17(22)20-10-8-19(4)9-11-20/h5-7H,1,8-11H2,2-4H3/b21-13+
InChIKeyWPKWKQKQEIJBLO-FYJGNVAPSA-N
XLogP3.01
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide?
The IUPAC name of 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide (CID 135135044) is 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide?
The canonical SMILES for 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide is C=C(C)/C(C)=[N+](/[O-])c1c(N=O)cccc1OC(=O)N1CCN(C)CC1.
What is the InChIKey of 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide?
The InChIKey is WPKWKQKQEIJBLO-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-12(2)13(3)21(24)16-14(18-23)6-5-7-15(16)25-17(22)20-10-8-19(4)9-11-20/h5-7H,1,8-11H2,2-4H3/b21-13+.
What are the key properties of 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide?
3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide has a molecular weight of 346.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylpiperazine-1-carbonyl)oxy-6-nitrosophenyl]but-3-en-2-imine oxide is sourced from PubChem (CID 135135044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).