3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline

C36H26BBrN4O8 — CID 161149973

IUPAC3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline
SMILESNc1cccc(-c2cccc3c2oc2ccccc23)c1[N+](=O)[O-].Nc1cccc(Br)c1[N+](=O)[O-].OB(O)c1cccc2c1oc1ccccc12
InChIInChI=1S/C18H12N2O3.C12H9BO3.C6H5BrN2O2/c19-15-9-4-6-12(17(15)20(21)22)14-8-3-7-13-11-5-1-2-10-16(11)23-18(13)14;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;7-4-2-1-3-5(8)6(4)9(10)11/h1-10H,19H2;1-7,14-15H;1-3H,8H2
InChIKeyUONVJOIUWDHYST-UHFFFAOYSA-N
MW733.34 g/mol
LogP7.95
Rot. Bonds4

About 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline

3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline (PubChem CID 161149973) has the molecular formula C36H26BBrN4O8 and a molecular weight of 733.34 g/mol. Its IUPAC name is 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline.

Molecular Properties

Compound Name3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline
PubChem CID161149973
Molecular FormulaC36H26BBrN4O8
Molecular Weight733.34 g/mol
Exact Mass732.10
IUPAC Name3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline
SMILESNc1cccc(-c2cccc3c2oc2ccccc23)c1[N+](=O)[O-].Nc1cccc(Br)c1[N+](=O)[O-].OB(O)c1cccc2c1oc1ccccc12
InChIInChI=1S/C18H12N2O3.C12H9BO3.C6H5BrN2O2/c19-15-9-4-6-12(17(15)20(21)22)14-8-3-7-13-11-5-1-2-10-16(11)23-18(13)14;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;7-4-2-1-3-5(8)6(4)9(10)11/h1-10H,19H2;1-7,14-15H;1-3H,8H2
InChIKeyUONVJOIUWDHYST-UHFFFAOYSA-N
XLogP7.95
TPSA205.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.34
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 155730533
4-bromo-6-dibenzofuran-4-yldibenzofuran
CID 147905511
1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid
CID 159775493
4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 167676389
(6-dibenzofuran-4-yldibenzothiophen-4-yl)boronic acid
CID 162462207
CID 161494489
CID 161494489
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
(8-bromodibenzofuran-4-yl)boronic acid
CID 142752650
dibenzofuran-4-ylboronic acid;methyl 2-dibenzofuran-4-ylbenzoate;methyl 2-iodobenzoate
CID 158331377
4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
CID 163907509
5-bromo-2-dibenzofuran-4-ylbenzoic acid
CID 122634670
4-(4-bromophenyl)sulfonyl-2-dibenzofuran-4-ylaniline
CID 134465391

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline?
The IUPAC name of 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline (CID 161149973) is 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline.
What is the SMILES notation for 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline?
The canonical SMILES for 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline is Nc1cccc(-c2cccc3c2oc2ccccc23)c1[N+](=O)[O-].Nc1cccc(Br)c1[N+](=O)[O-].OB(O)c1cccc2c1oc1ccccc12.
What is the InChIKey of 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline?
The InChIKey is UONVJOIUWDHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3.C12H9BO3.C6H5BrN2O2/c19-15-9-4-6-12(17(15)20(21)22)14-8-3-7-13-11-5-1-2-10-16(11)23-18(13)14;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;7-4-2-1-3-5(8)6(4)9(10)11/h1-10H,19H2;1-7,14-15H;1-3H,8H2.
What are the key properties of 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline?
3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline has a molecular weight of 733.34 g/mol, XLogP of 7.95, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline is sourced from PubChem (CID 161149973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).