4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one

C13H14N2O5 — CID 23300637

IUPAC4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
SMILESCCCCOc1c(O)c(=O)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H14N2O5/c1-2-3-6-20-12-9-5-4-8(15(18)19)7-10(9)14-13(17)11(12)16/h4-5,7,16H,2-3,6H2,1H3,(H,14,17)
InChIKeyBSELBBOQWISQCU-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.32
Rot. Bonds5

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

4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one (PubChem CID 23300637) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
PubChem CID23300637
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
SMILESCCCCOc1c(O)c(=O)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H14N2O5/c1-2-3-6-20-12-9-5-4-8(15(18)19)7-10(9)14-13(17)11(12)16/h4-5,7,16H,2-3,6H2,1H3,(H,14,17)
InChIKeyBSELBBOQWISQCU-UHFFFAOYSA-N
XLogP2.32
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

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
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
3-hydroxy-4-methoxy-7-octoxy-1H-quinolin-2-one
CID 139717151
4-hydroxy-7-nitro-3-prop-2-enoxy-1H-quinolin-2-one
CID 54713985
4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one
CID 139718292
3-butoxy-4-hexoxy-7-hydroxy-1H-quinolin-2-one
CID 139716948
2-butoxy-5-nitrophenol
CID 141158099
5-nitro-2-tetradecoxyphenol
CID 19747178
3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 70252819

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one?
The IUPAC name of 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one (CID 23300637) is 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one.
What is the SMILES notation for 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one?
The canonical SMILES for 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one is CCCCOc1c(O)c(=O)[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one?
The InChIKey is BSELBBOQWISQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-3-6-20-12-9-5-4-8(15(18)19)7-10(9)14-13(17)11(12)16/h4-5,7,16H,2-3,6H2,1H3,(H,14,17).
What are the key properties of 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one?
4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one has a molecular weight of 278.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one is sourced from PubChem (CID 23300637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).