(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate

C7H9NO5 — CID 14663810

IUPAC(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate
SMILESCC(=O)OC1COCC=C1[N+](=O)[O-]
InChIInChI=1S/C7H9NO5/c1-5(9)13-7-4-12-3-2-6(7)8(10)11/h2,7H,3-4H2,1H3
InChIKeyPCOCBPDRNYRLLQ-UHFFFAOYSA-N
MW187.15 g/mol
LogP0.11
Rot. Bonds2

About (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate

(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate (PubChem CID 14663810) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate.

Molecular Properties

Compound Name(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate
PubChem CID14663810
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate
SMILESCC(=O)OC1COCC=C1[N+](=O)[O-]
InChIInChI=1S/C7H9NO5/c1-5(9)13-7-4-12-3-2-6(7)8(10)11/h2,7H,3-4H2,1H3
InChIKeyPCOCBPDRNYRLLQ-UHFFFAOYSA-N
XLogP0.11
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3-nitro-4,5-dihydro-1,2-oxazol-4-yl) acetate
CID 142071577
(5-chloro-7-nitro-2,3-dihydro-1-benzofuran-3-yl) acetate chloride
CID 176973113
(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248977
[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102239484
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
(3,5-dinitro-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 3557277
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(4aR,8R,8aS)-7-nitro-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102224419
[(3R,4S)-3-acetyloxy-5-methyl-2,3,4,7-tetrahydrooxepin-4-yl] 4-methoxybenzoate
CID 102522735

Frequently Asked Questions

What is the IUPAC name of (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate?
The IUPAC name of (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate (CID 14663810) is (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate.
What is the SMILES notation for (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate?
The canonical SMILES for (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate is CC(=O)OC1COCC=C1[N+](=O)[O-].
What is the InChIKey of (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate?
The InChIKey is PCOCBPDRNYRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-5(9)13-7-4-12-3-2-6(7)8(10)11/h2,7H,3-4H2,1H3.
What are the key properties of (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate?
(4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate has a molecular weight of 187.15 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-3,6-dihydro-2H-pyran-3-yl) acetate is sourced from PubChem (CID 14663810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).