4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one

C17H17N3O4 — CID 4744516

IUPAC4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one
SMILESC=C1NC(=O)NC(c2c(OCC)ccc3ccccc23)C1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-3-24-13-9-8-11-6-4-5-7-12(11)14(13)15-16(20(22)23)10(2)18-17(21)19-15/h4-9,15-16H,2-3H2,1H3,(H2,18,19,21)
InChIKeyIKBAZWYHQSAEJI-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.75
Rot. Bonds4

About 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one

4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one (PubChem CID 4744516) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one
PubChem CID4744516
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one
SMILESC=C1NC(=O)NC(c2c(OCC)ccc3ccccc23)C1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c1-3-24-13-9-8-11-6-4-5-7-12(11)14(13)15-16(20(22)23)10(2)18-17(21)19-15/h4-9,15-16H,2-3H2,1H3,(H2,18,19,21)
InChIKeyIKBAZWYHQSAEJI-UHFFFAOYSA-N
XLogP2.75
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-ethoxynaphthalen-1-yl)-2,3-dihydro-1H-quinazolin-4-one
CID 7101246
6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one
CID 21237112
(4S)-4-(2-ethoxynaphthalen-1-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188717
(4R)-4-(2-ethoxynaphthalen-1-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187289
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2234146
[1-(6-methyl-5-nitro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl] acetate
CID 21237072
ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235556
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
cis-(1S,2S)-2-(2-ethoxynaphthalen-1-yl)cyclohexan-1-ol
CID 139705954
ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1104734
1-ethoxy-2-nitronaphthalene
CID 15811705
ethyl 4-hydroxy-6-(2-methoxynaphthalen-1-yl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 21235799

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one?
The IUPAC name of 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one (CID 4744516) is 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one.
What is the SMILES notation for 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one?
The canonical SMILES for 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one is C=C1NC(=O)NC(c2c(OCC)ccc3ccccc23)C1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one?
The InChIKey is IKBAZWYHQSAEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-3-24-13-9-8-11-6-4-5-7-12(11)14(13)15-16(20(22)23)10(2)18-17(21)19-15/h4-9,15-16H,2-3H2,1H3,(H2,18,19,21).
What are the key properties of 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one?
4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one has a molecular weight of 327.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxynaphthalen-1-yl)-6-methylidene-5-nitro-1,3-diazinan-2-one is sourced from PubChem (CID 4744516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).