5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one

C14H10BrN3O3 — CID 43719812

IUPAC5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(Br)cc2C1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10BrN3O3/c15-8-1-6-12-11(7-8)13(14(19)17-12)16-9-2-4-10(5-3-9)18(20)21/h1-7,13,16H,(H,17,19)
InChIKeyIBJCCYGYRMGHNH-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one

5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one (PubChem CID 43719812) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one
PubChem CID43719812
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(Br)cc2C1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10BrN3O3/c15-8-1-6-12-11(7-8)13(14(19)17-12)16-9-2-4-10(5-3-9)18(20)21/h1-7,13,16H,(H,17,19)
InChIKeyIBJCCYGYRMGHNH-UHFFFAOYSA-N
XLogP3.46
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one (CID 43719812) is 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one is O=C1Nc2ccc(Br)cc2C1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one?
The InChIKey is IBJCCYGYRMGHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-8-1-6-12-11(7-8)13(14(19)17-12)16-9-2-4-10(5-3-9)18(20)21/h1-7,13,16H,(H,17,19).
What are the key properties of 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one?
5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one has a molecular weight of 348.16 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-nitroanilino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 43719812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).