6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one

C15H18N2O4 — CID 90670715

IUPAC6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one
SMILESCCCCCOCc1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C15H18N2O4/c1-2-3-4-7-21-10-11-8-15(18)13-9-12(17(19)20)5-6-14(13)16-11/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,18)
InChIKeyKDKMHOQFKVPJGI-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.14
Rot. Bonds7

About 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one

6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one (PubChem CID 90670715) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one
PubChem CID90670715
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one
SMILESCCCCCOCc1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C15H18N2O4/c1-2-3-4-7-21-10-11-8-15(18)13-9-12(17(19)20)5-6-14(13)16-11/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,18)
InChIKeyKDKMHOQFKVPJGI-UHFFFAOYSA-N
XLogP3.14
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenol;1-nonoxynonane
CID 69294501
3-butyl-6-nitro-1H-quinazoline-2,4-dione
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6-butyl-2-(methoxymethyl)-1H-quinolin-4-one
CID 55062157
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
2-(butoxymethyl)-4-nitrophenol
CID 177163753
4-butoxy-3-hydroxy-7-nitro-1H-quinolin-2-one
CID 23300637
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
1-nitro-4-octadecoxybenzene
CID 4258205
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one?
The IUPAC name of 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one (CID 90670715) is 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one.
What is the SMILES notation for 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one?
The canonical SMILES for 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one is CCCCCOCc1cc(=O)c2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one?
The InChIKey is KDKMHOQFKVPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-4-7-21-10-11-8-15(18)13-9-12(17(19)20)5-6-14(13)16-11/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,18).
What are the key properties of 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one?
6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one has a molecular weight of 290.32 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(pentoxymethyl)-1H-quinolin-4-one is sourced from PubChem (CID 90670715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).