4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one

C19H13BrN2O3 — CID 78464316

IUPAC4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCC1=NC2=C(C(=O)c3ccccc32)C(c2cccc(Br)c2)C1[N+](=O)[O-]
InChIInChI=1S/C19H13BrN2O3/c1-10-18(22(24)25)15(11-5-4-6-12(20)9-11)16-17(21-10)13-7-2-3-8-14(13)19(16)23/h2-9,15,18H,1H3
InChIKeyMGCOFUFJOJELRK-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.26
Rot. Bonds2

About 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one

4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one (PubChem CID 78464316) has the molecular formula C19H13BrN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one
PubChem CID78464316
Molecular FormulaC19H13BrN2O3
Molecular Weight397.23 g/mol
Exact Mass396.01
IUPAC Name4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one
SMILESCC1=NC2=C(C(=O)c3ccccc32)C(c2cccc(Br)c2)C1[N+](=O)[O-]
InChIInChI=1S/C19H13BrN2O3/c1-10-18(22(24)25)15(11-5-4-6-12(20)9-11)16-17(21-10)13-7-2-3-8-14(13)19(16)23/h2-9,15,18H,1H3
InChIKeyMGCOFUFJOJELRK-UHFFFAOYSA-N
XLogP4.26
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.26
H-Bond Donors ≤ 50
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 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one?
The IUPAC name of 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one (CID 78464316) is 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one.
What is the SMILES notation for 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one?
The canonical SMILES for 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one is CC1=NC2=C(C(=O)c3ccccc32)C(c2cccc(Br)c2)C1[N+](=O)[O-].
What is the InChIKey of 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one?
The InChIKey is MGCOFUFJOJELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O3/c1-10-18(22(24)25)15(11-5-4-6-12(20)9-11)16-17(21-10)13-7-2-3-8-14(13)19(16)23/h2-9,15,18H,1H3.
What are the key properties of 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one?
4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one has a molecular weight of 397.23 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-2-methyl-3-nitro-3,4-dihydroindeno[1,2-b]pyridin-5-one is sourced from PubChem (CID 78464316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).