4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one

C12H10N2O5 — CID 54713985

IUPAC4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
SMILESC=CCOc1c(O)c2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C12H10N2O5/c1-2-5-19-11-10(15)8-4-3-7(14(17)18)6-9(8)13-12(11)16/h2-4,6H,1,5H2,(H2,13,15,16)
InChIKeyHAAMNNAGMBUYHV-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.71
Rot. Bonds4

About 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one

4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one (PubChem CID 54713985) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
PubChem CID54713985
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
SMILESC=CCOc1c(O)c2ccc([N+](=O)[O-])cc2[nH]c1=O
InChIInChI=1S/C12H10N2O5/c1-2-5-19-11-10(15)8-4-3-7(14(17)18)6-9(8)13-12(11)16/h2-4,6H,1,5H2,(H2,13,15,16)
InChIKeyHAAMNNAGMBUYHV-UHFFFAOYSA-N
XLogP1.71
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-4-hydroxy-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713989
4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
CID 23300637
3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 70252819
3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-7-nitro-1H-quinolin-2-one
CID 54004925
4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one
CID 23300869
4-butoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 23301197
7-nitro-1H-quinazoline-2,4-dione
CID 3398113
4-(3,7-dimethylocta-2,6-dienoxy)-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 54493333
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1H-quinolin-2-one
CID 23300294
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hexoxy-7-nitro-1H-quinolin-2-one
CID 23301246
6-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 4038142
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one?
The IUPAC name of 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one (CID 54713985) is 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one.
What is the SMILES notation for 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one?
The canonical SMILES for 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one is C=CCOc1c(O)c2ccc([N+](=O)[O-])cc2[nH]c1=O.
What is the InChIKey of 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one?
The InChIKey is HAAMNNAGMBUYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-2-5-19-11-10(15)8-4-3-7(14(17)18)6-9(8)13-12(11)16/h2-4,6H,1,5H2,(H2,13,15,16).
What are the key properties of 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one?
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one has a molecular weight of 262.22 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one is sourced from PubChem (CID 54713985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).