(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate

C18H14BrNO6 — CID 4617812

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Br)c1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H14BrNO6/c19-15-3-1-2-12(6-15)4-5-17(21)25-10-14-8-16(20(22)23)7-13-9-24-11-26-18(13)14/h1-8H,9-11H2
InChIKeyPRNDEVGNMBYEBZ-UHFFFAOYSA-N
MW420.22 g/mol
LogP3.98
Rot. Bonds5

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate (PubChem CID 4617812) has the molecular formula C18H14BrNO6 and a molecular weight of 420.22 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
PubChem CID4617812
Molecular FormulaC18H14BrNO6
Molecular Weight420.22 g/mol
Exact Mass419.00
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
SMILESO=C(C=Cc1cccc(Br)c1)OCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C18H14BrNO6/c19-15-3-1-2-12(6-15)4-5-17(21)25-10-14-8-16(20(22)23)7-13-9-24-11-26-18(13)14/h1-8H,9-11H2
InChIKeyPRNDEVGNMBYEBZ-UHFFFAOYSA-N
XLogP3.98
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3264717
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663091
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613465
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55496377
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(Z)-1-(4-bromophenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]methanimine
CID 7702215
(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 2-(3-acetylphenoxy)acetate
CID 8526183
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate (CID 4617812) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate is O=C(C=Cc1cccc(Br)c1)OCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate?
The InChIKey is PRNDEVGNMBYEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO6/c19-15-3-1-2-12(6-15)4-5-17(21)25-10-14-8-16(20(22)23)7-13-9-24-11-26-18(13)14/h1-8H,9-11H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate has a molecular weight of 420.22 g/mol, XLogP of 3.98, 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 3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 4617812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).