(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

C16H13BrN2O8 — CID 4035675

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)o1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H13BrN2O8/c17-13-2-1-12(27-13)16(21)18-5-14(20)25-7-10-4-11(19(22)23)3-9-6-24-8-26-15(9)10/h1-4H,5-8H2,(H,18,21)
InChIKeyNLCSURIJCAYDIM-UHFFFAOYSA-N
MW441.19 g/mol
LogP2.29
Rot. Bonds6

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 4035675) has the molecular formula C16H13BrN2O8 and a molecular weight of 441.19 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID4035675
Molecular FormulaC16H13BrN2O8
Molecular Weight441.19 g/mol
Exact Mass439.99
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)o1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C16H13BrN2O8/c17-13-2-1-12(27-13)16(21)18-5-14(20)25-7-10-4-11(19(22)23)3-9-6-24-8-26-15(9)10/h1-4H,5-8H2,(H,18,21)
InChIKeyNLCSURIJCAYDIM-UHFFFAOYSA-N
XLogP2.29
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-chlorobenzoyl)amino]acetate
CID 7878480
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 2575864
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4028780
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8526183
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(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 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065873
(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 3-(3-bromophenyl)prop-2-enoate
CID 4617812

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 4035675) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)o1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is NLCSURIJCAYDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O8/c17-13-2-1-12(27-13)16(21)18-5-14(20)25-7-10-4-11(19(22)23)3-9-6-24-8-26-15(9)10/h1-4H,5-8H2,(H,18,21).
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate has a molecular weight of 441.19 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 4035675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).