(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate

C16H17NO6 — CID 9065873

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(C[C@H]1C=CCC1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H17NO6/c18-15(5-11-3-1-2-4-11)22-9-13-7-14(17(19)20)6-12-8-21-10-23-16(12)13/h1,3,6-7,11H,2,4-5,8-10H2/t11-/m0/s1
InChIKeyRURDKURDQDIXOB-NSHDSACASA-N
MW319.31 g/mol
LogP2.86
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065873) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID9065873
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESO=C(C[C@H]1C=CCC1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H17NO6/c18-15(5-11-3-1-2-4-11)22-9-13-7-14(17(19)20)6-12-8-21-10-23-16(12)13/h1,3,6-7,11H,2,4-5,8-10H2/t11-/m0/s1
InChIKeyRURDKURDQDIXOB-NSHDSACASA-N
XLogP2.86
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46642028
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932782
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(2,4,5-trichlorophenoxy)acetate
CID 16529679
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)acetate
CID 8910292
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 4035675
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 9065873) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate is O=C(C[C@H]1C=CCC1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is RURDKURDQDIXOB-NSHDSACASA-N. The full InChI is InChI=1S/C16H17NO6/c18-15(5-11-3-1-2-4-11)22-9-13-7-14(17(19)20)6-12-8-21-10-23-16(12)13/h1,3,6-7,11H,2,4-5,8-10H2/t11-/m0/s1.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 319.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).