2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol

C17H13N3O4 — CID 579854

IUPAC2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)ccc1O
InChIInChI=1S/C17H13N3O4/c1-24-17-10-11(6-9-16(17)21)18-19-14-7-8-15(20(22)23)13-5-3-2-4-12(13)14/h2-10,21H,1H3/b19-18+
InChIKeyVHXNESIBVRYRCW-VHEBQXMUSA-N
MW323.31 g/mol
LogP4.88
Rot. Bonds4

About 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol

2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol (PubChem CID 579854) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol
PubChem CID579854
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)ccc1O
InChIInChI=1S/C17H13N3O4/c1-24-17-10-11(6-9-16(17)21)18-19-14-7-8-15(20(22)23)13-5-3-2-4-12(13)14/h2-10,21H,1H3/b19-18+
InChIKeyVHXNESIBVRYRCW-VHEBQXMUSA-N
XLogP4.88
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol?
The IUPAC name of 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol (CID 579854) is 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol?
The canonical SMILES for 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol is COc1cc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)ccc1O.
What is the InChIKey of 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol?
The InChIKey is VHXNESIBVRYRCW-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-24-17-10-11(6-9-16(17)21)18-19-14-7-8-15(20(22)23)13-5-3-2-4-12(13)14/h2-10,21H,1H3/b19-18+.
What are the key properties of 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol?
2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol has a molecular weight of 323.31 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-nitronaphthalen-1-yl)diazenyl]phenol is sourced from PubChem (CID 579854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).