6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C13H7ClN4O5 — CID 22903578

IUPAC6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H7ClN4O5/c14-6-5-17(2-1-11(6)19)9-3-7-8(4-10(9)18(22)23)16-13(21)12(20)15-7/h1-5H,(H,15,20)(H,16,21)
InChIKeyKDMABXHBRIUHQJ-UHFFFAOYSA-N
MW334.68 g/mol
LogP0.93
Rot. Bonds2

About 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione

6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 22903578) has the molecular formula C13H7ClN4O5 and a molecular weight of 334.68 g/mol. Its IUPAC name is 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID22903578
Molecular FormulaC13H7ClN4O5
Molecular Weight334.68 g/mol
Exact Mass334.01
IUPAC Name6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H7ClN4O5/c14-6-5-17(2-1-11(6)19)9-3-7-8(4-10(9)18(22)23)16-13(21)12(20)15-7/h1-5H,(H,15,20)(H,16,21)
InChIKeyKDMABXHBRIUHQJ-UHFFFAOYSA-N
XLogP0.93
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.68
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 22903578) is 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is O=c1ccn(-c2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is KDMABXHBRIUHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O5/c14-6-5-17(2-1-11(6)19)9-3-7-8(4-10(9)18(22)23)16-13(21)12(20)15-7/h1-5H,(H,15,20)(H,16,21).
What are the key properties of 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 334.68 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-oxo-1-pyridinyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 22903578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).