9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one

C18H10BrN3O3 — CID 155733846

IUPAC9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Br)cc3c2n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H10BrN3O3/c19-12-5-6-16-15(8-12)18-11(10-20-16)4-7-17(23)21(18)13-2-1-3-14(9-13)22(24)25/h1-10H
InChIKeyRTNNYKCMUGQKQC-UHFFFAOYSA-N
MW396.20 g/mol
LogP4.21
Rot. Bonds2

About 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one

9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 155733846) has the molecular formula C18H10BrN3O3 and a molecular weight of 396.20 g/mol. Its IUPAC name is 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID155733846
Molecular FormulaC18H10BrN3O3
Molecular Weight396.20 g/mol
Exact Mass394.99
IUPAC Name9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(Br)cc3c2n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H10BrN3O3/c19-12-5-6-16-15(8-12)18-11(10-20-16)4-7-17(23)21(18)13-2-1-3-14(9-13)22(24)25/h1-10H
InChIKeyRTNNYKCMUGQKQC-UHFFFAOYSA-N
XLogP4.21
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 54.21
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one (CID 155733846) is 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(Br)cc3c2n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is RTNNYKCMUGQKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN3O3/c19-12-5-6-16-15(8-12)18-11(10-20-16)4-7-17(23)21(18)13-2-1-3-14(9-13)22(24)25/h1-10H.
What are the key properties of 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one?
9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 396.20 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-(3-nitrophenyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155733846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).