[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate

C17H12N4O5 — CID 136665589

IUPAC[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc(/N=N/c2ccc([N+](=O)[O-])cn2)c(O)c2ccccc12
InChIInChI=1S/C17H12N4O5/c1-10(22)26-15-8-14(17(23)13-5-3-2-4-12(13)15)19-20-16-7-6-11(9-18-16)21(24)25/h2-9,23H,1H3/b20-19+
InChIKeyLKRIEJITCDRPHM-FMQUCBEESA-N
MW352.31 g/mol
LogP4.19
Rot. Bonds4

About [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate

[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate (PubChem CID 136665589) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate
PubChem CID136665589
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc(/N=N/c2ccc([N+](=O)[O-])cn2)c(O)c2ccccc12
InChIInChI=1S/C17H12N4O5/c1-10(22)26-15-8-14(17(23)13-5-3-2-4-12(13)15)19-20-16-7-6-11(9-18-16)21(24)25/h2-9,23H,1H3/b20-19+
InChIKeyLKRIEJITCDRPHM-FMQUCBEESA-N
XLogP4.19
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.19
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate?
The IUPAC name of [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate (CID 136665589) is [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate.
What is the SMILES notation for [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate?
The canonical SMILES for [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate is CC(=O)Oc1cc(/N=N/c2ccc([N+](=O)[O-])cn2)c(O)c2ccccc12.
What is the InChIKey of [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate?
The InChIKey is LKRIEJITCDRPHM-FMQUCBEESA-N. The full InChI is InChI=1S/C17H12N4O5/c1-10(22)26-15-8-14(17(23)13-5-3-2-4-12(13)15)19-20-16-7-6-11(9-18-16)21(24)25/h2-9,23H,1H3/b20-19+.
What are the key properties of [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate?
[4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate has a molecular weight of 352.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(5-nitro-2-pyridinyl)diazenyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 136665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).