7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one

C12H6N4O5 — CID 2835701

IUPAC7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
SMILESO=c1c2cccnc2[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C12H6N4O5/c17-11-7-2-1-3-13-12(7)14-10-8(11)4-6(15(18)19)5-9(10)16(20)21/h1-5H,(H,13,14,17)
InChIKeySKAYCPVRSTYRTE-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.89
Rot. Bonds2

About 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one

7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one (PubChem CID 2835701) has the molecular formula C12H6N4O5 and a molecular weight of 286.20 g/mol. Its IUPAC name is 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
PubChem CID2835701
Molecular FormulaC12H6N4O5
Molecular Weight286.20 g/mol
Exact Mass286.03
IUPAC Name7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one
SMILESO=c1c2cccnc2[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C12H6N4O5/c17-11-7-2-1-3-13-12(7)14-10-8(11)4-6(15(18)19)5-9(10)16(20)21/h1-5H,(H,13,14,17)
InChIKeySKAYCPVRSTYRTE-UHFFFAOYSA-N
XLogP1.89
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
The IUPAC name of 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one (CID 2835701) is 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one.
What is the SMILES notation for 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
The canonical SMILES for 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one is O=c1c2cccnc2[nH]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
The InChIKey is SKAYCPVRSTYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O5/c17-11-7-2-1-3-13-12(7)14-10-8(11)4-6(15(18)19)5-9(10)16(20)21/h1-5H,(H,13,14,17).
What are the key properties of 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one?
7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one has a molecular weight of 286.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dinitro-10H-benzo[b][1,8]naphthyridin-5-one is sourced from PubChem (CID 2835701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).