cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone

C13H13NO5 — CID 177352316

IUPACcyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCCC1
InChIInChI=1S/C13H13NO5/c15-13(8-3-1-2-4-8)9-5-11-12(19-7-18-11)6-10(9)14(16)17/h5-6,8H,1-4,7H2
InChIKeyTYYJTACIFXOZKU-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.70
Rot. Bonds3

About cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone

cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone (PubChem CID 177352316) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Namecyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
PubChem CID177352316
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namecyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCCC1
InChIInChI=1S/C13H13NO5/c15-13(8-3-1-2-4-8)9-5-11-12(19-7-18-11)6-10(9)14(16)17/h5-6,8H,1-4,7H2
InChIKeyTYYJTACIFXOZKU-UHFFFAOYSA-N
XLogP2.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.70
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

6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262
6-nitro-1,3-benzodioxole-5-carbonyl chloride
CID 15563894
cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
(2E,4E)-1-(6-nitro-1,3-benzodioxol-5-yl)hexa-2,4-dien-1-one
CID 10801360
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 43028973
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 166288894
(3R)-N-(6-nitro-1,3-benzodioxol-5-yl)piperidine-3-carboxamide
CID 81119591
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone (CID 177352316) is cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone is O=C(c1cc2c(cc1[N+](=O)[O-])OCO2)C1CCCC1.
What is the InChIKey of cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is TYYJTACIFXOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-13(8-3-1-2-4-8)9-5-11-12(19-7-18-11)6-10(9)14(16)17/h5-6,8H,1-4,7H2.
What are the key properties of cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone?
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 263.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 177352316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).