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

C14H16N2O5 — CID 23300869

IUPAC4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one
SMILESCCCCOc1c(OC)c(=O)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H16N2O5/c1-3-4-7-21-12-10-6-5-9(16(18)19)8-11(10)15-14(17)13(12)20-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyORRXHWWOQNOGSH-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.62
Rot. Bonds6

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

4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one (PubChem CID 23300869) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one
PubChem CID23300869
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one
SMILESCCCCOc1c(OC)c(=O)[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H16N2O5/c1-3-4-7-21-12-10-6-5-9(16(18)19)8-11(10)15-14(17)13(12)20-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyORRXHWWOQNOGSH-UHFFFAOYSA-N
XLogP2.62
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
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-hydroxy-7-nitro-1H-quinolin-2-one
CID 23300637
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
4-hexoxy-3-methoxy-7-nitro-1-octylquinolin-2-one
CID 23300246
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one
CID 139718292
3-butoxy-4-hexoxy-7-hydroxy-1H-quinolin-2-one
CID 139716948
7-(ethylamino)-3-hexoxy-4-methoxy-1H-quinolin-2-one
CID 23301146
3,4-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1H-quinolin-2-one
CID 70252819
3-hydroxy-4-methoxy-7-octoxy-1H-quinolin-2-one
CID 139717151

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one?
The IUPAC name of 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one (CID 23300869) is 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one.
What is the SMILES notation for 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one?
The canonical SMILES for 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one is CCCCOc1c(OC)c(=O)[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one?
The InChIKey is ORRXHWWOQNOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-4-7-21-12-10-6-5-9(16(18)19)8-11(10)15-14(17)13(12)20-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one?
4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one has a molecular weight of 292.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methoxy-7-nitro-1H-quinolin-2-one is sourced from PubChem (CID 23300869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).