(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate

C18H14N2O6 — CID 7713490

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H14N2O6/c21-18(16-7-11-3-1-2-4-15(11)19-16)25-9-13-6-14(20(22)23)5-12-8-24-10-26-17(12)13/h1-7,19H,8-10H2
InChIKeyALFNFSNWGQHTCO-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.30
Rot. Bonds4

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate (PubChem CID 7713490) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
PubChem CID7713490
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H14N2O6/c21-18(16-7-11-3-1-2-4-15(11)19-16)25-9-13-6-14(20(22)23)5-12-8-24-10-26-17(12)13/h1-7,19H,8-10H2
InChIKeyALFNFSNWGQHTCO-UHFFFAOYSA-N
XLogP3.30
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27004741
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 34774957
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55467160
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160
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-ethyl-4-methylquinoline-3-carboxylate
CID 8536483

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate (CID 7713490) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cc2ccccc2[nH]1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate?
The InChIKey is ALFNFSNWGQHTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-18(16-7-11-3-1-2-4-15(11)19-16)25-9-13-6-14(20(22)23)5-12-8-24-10-26-17(12)13/h1-7,19H,8-10H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate has a molecular weight of 354.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 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 1H-indole-2-carboxylate is sourced from PubChem (CID 7713490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).