4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile

C24H28N6O8 — CID 87785258

IUPAC4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile
SMILESCOc1cc(C#N)c([N+](=O)[O-])cc1O.COc1cc(C#N)c([N+](=O)[O-])cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C16H22N4O4.C8H6N2O4/c1-18-5-7-19(8-6-18)4-3-9-24-16-11-14(20(21)22)13(12-17)10-15(16)23-2;1-14-8-2-5(4-9)6(10(12)13)3-7(8)11/h10-11H,3-9H2,1-2H3;2-3,11H,1H3
InChIKeyJYHVRIJWFZOBFR-UHFFFAOYSA-N
MW528.52 g/mol
LogP2.67
Rot. Bonds9

About 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile

4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile (PubChem CID 87785258) has the molecular formula C24H28N6O8 and a molecular weight of 528.52 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile
PubChem CID87785258
Molecular FormulaC24H28N6O8
Molecular Weight528.52 g/mol
Exact Mass528.20
IUPAC Name4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile
SMILESCOc1cc(C#N)c([N+](=O)[O-])cc1O.COc1cc(C#N)c([N+](=O)[O-])cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C16H22N4O4.C8H6N2O4/c1-18-5-7-19(8-6-18)4-3-9-24-16-11-14(20(21)22)13(12-17)10-15(16)23-2;1-14-8-2-5(4-9)6(10(12)13)3-7(8)11/h10-11H,3-9H2,1-2H3;2-3,11H,1H3
InChIKeyJYHVRIJWFZOBFR-UHFFFAOYSA-N
XLogP2.67
TPSA188.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile?
The IUPAC name of 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile (CID 87785258) is 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile?
The canonical SMILES for 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile is COc1cc(C#N)c([N+](=O)[O-])cc1O.COc1cc(C#N)c([N+](=O)[O-])cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile?
The InChIKey is JYHVRIJWFZOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4.C8H6N2O4/c1-18-5-7-19(8-6-18)4-3-9-24-16-11-14(20(21)22)13(12-17)10-15(16)23-2;1-14-8-2-5(4-9)6(10(12)13)3-7(8)11/h10-11H,3-9H2,1-2H3;2-3,11H,1H3.
What are the key properties of 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile?
4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile has a molecular weight of 528.52 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-2-nitrobenzonitrile;5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 87785258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).