3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol

C14H11BrN2O4 — CID 43746630

IUPAC3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1COc2cc(O)ccc21
InChIInChI=1S/C14H11BrN2O4/c15-8-1-4-11(13(5-8)17(19)20)16-12-7-21-14-6-9(18)2-3-10(12)14/h1-6,12,16,18H,7H2
InChIKeyQGPNQXAYGJCQGQ-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.61
Rot. Bonds3

About 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol

3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol (PubChem CID 43746630) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
PubChem CID43746630
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1COc2cc(O)ccc21
InChIInChI=1S/C14H11BrN2O4/c15-8-1-4-11(13(5-8)17(19)20)16-12-7-21-14-6-9(18)2-3-10(12)14/h1-6,12,16,18H,7H2
InChIKeyQGPNQXAYGJCQGQ-UHFFFAOYSA-N
XLogP3.61
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2-fluoro-6-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 81305960
3-(2,6-dibromoanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 107596905
3-(2,6-dibromo-4-methylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 43126164
4-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-3-nitrophenol
CID 83065641
3-(5-chloro-2-methylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 43189473
3-[2-(4-bromophenyl)propan-2-ylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 43740842
3-[(5-bromo-2-fluorophenyl)methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 61299065
3-(4-chloroanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 43194315
3-(3-chloroanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 43194202
N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 165396334
3-(oxan-4-ylamino)-2,3-dihydro-1-benzofuran-6-ol
CID 43609955
3-(2-ethyl-6-methylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 60924790

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol (CID 43746630) is 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol is O=[N+]([O-])c1cc(Br)ccc1NC1COc2cc(O)ccc21.
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
The InChIKey is QGPNQXAYGJCQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-8-1-4-11(13(5-8)17(19)20)16-12-7-21-14-6-9(18)2-3-10(12)14/h1-6,12,16,18H,7H2.
What are the key properties of 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol?
3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol has a molecular weight of 351.16 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitroanilino)-2,3-dihydro-1-benzofuran-6-ol is sourced from PubChem (CID 43746630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).