6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one

C14H7Cl2N3O5 — CID 135665333

IUPAC6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)c(Cl)cc2nc1-c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7Cl2N3O5/c15-6-3-8-9(4-7(6)16)18-14(22)12(17-8)5-1-10(19(23)24)13(21)11(20)2-5/h1-4,20-21H,(H,18,22)
InChIKeyXHUXRDDOFCRQHM-UHFFFAOYSA-N
MW368.13 g/mol
LogP3.22
Rot. Bonds2

About 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one

6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one (PubChem CID 135665333) has the molecular formula C14H7Cl2N3O5 and a molecular weight of 368.13 g/mol. Its IUPAC name is 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one
PubChem CID135665333
Molecular FormulaC14H7Cl2N3O5
Molecular Weight368.13 g/mol
Exact Mass366.98
IUPAC Name6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc(Cl)c(Cl)cc2nc1-c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7Cl2N3O5/c15-6-3-8-9(4-7(6)16)18-14(22)12(17-8)5-1-10(19(23)24)13(21)11(20)2-5/h1-4,20-21H,(H,18,22)
InChIKeyXHUXRDDOFCRQHM-UHFFFAOYSA-N
XLogP3.22
TPSA129.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-7-chloro-6-nitro-1H-quinoxalin-2-one
CID 10752580
4-(5,6-dichloro-1H-benzimidazol-2-yl)-2-ethoxy-6-nitrophenol
CID 136781897
4-(3,4-dihydroxy-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588896
5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
CID 54698129
6,7-dichloro-3-[6-nitro-1-(propylamino)indol-3-yl]-1H-quinoxalin-2-one
CID 57044220
6,7-dichloro-3-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-quinoxalin-2-one
CID 162410075
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
CID 135923285
7-nitro-3-phenyl-1H-quinoxalin-2-one
CID 10754287
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
N-(6,7-dinitro-3-oxo-4H-quinoxalin-2-yl)methanesulfonamide
CID 54119002
5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol
CID 142496792

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one?
The IUPAC name of 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one (CID 135665333) is 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one?
The canonical SMILES for 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one is O=c1[nH]c2cc(Cl)c(Cl)cc2nc1-c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one?
The InChIKey is XHUXRDDOFCRQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N3O5/c15-6-3-8-9(4-7(6)16)18-14(22)12(17-8)5-1-10(19(23)24)13(21)11(20)2-5/h1-4,20-21H,(H,18,22).
What are the key properties of 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one?
6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one has a molecular weight of 368.13 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 135665333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).