2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile

C16H16N4O5 — CID 136504806

IUPAC2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile
SMILESCOc1ccc(/N=N/C2=C(O)C(C#N)C(C)(C)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c1-16(2)7-13(21)14(15(22)10(16)8-17)19-18-11-5-4-9(25-3)6-12(11)20(23)24/h4-6,10,22H,7H2,1-3H3/b19-18+
InChIKeyDLVGQJBACCECJS-VHEBQXMUSA-N
MW344.33 g/mol
LogP3.60
Rot. Bonds4

About 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile

2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile (PubChem CID 136504806) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile
PubChem CID136504806
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile
SMILESCOc1ccc(/N=N/C2=C(O)C(C#N)C(C)(C)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O5/c1-16(2)7-13(21)14(15(22)10(16)8-17)19-18-11-5-4-9(25-3)6-12(11)20(23)24/h4-6,10,22H,7H2,1-3H3/b19-18+
InChIKeyDLVGQJBACCECJS-VHEBQXMUSA-N
XLogP3.60
TPSA138.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
The IUPAC name of 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile (CID 136504806) is 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile is COc1ccc(/N=N/C2=C(O)C(C#N)C(C)(C)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
The InChIKey is DLVGQJBACCECJS-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-16(2)7-13(21)14(15(22)10(16)8-17)19-18-11-5-4-9(25-3)6-12(11)20(23)24/h4-6,10,22H,7H2,1-3H3/b19-18+.
What are the key properties of 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile?
2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(4-methoxy-2-nitrophenyl)diazenyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 136504806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).