3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

C10H7ClN4O3 — CID 135516676

IUPAC3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCOc1cc2c(cc1Cl)[n+]([O-])c(C#N)c(N)[n+]2[O-]
InChIInChI=1S/C10H7ClN4O3/c1-18-9-3-7-6(2-5(9)11)14(16)8(4-12)10(13)15(7)17/h2-3H,13H2,1H3
InChIKeyCOJFJWBYXUNPNN-UHFFFAOYSA-N
MW266.64 g/mol
LogP0.22
Rot. Bonds1

About 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile

3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (PubChem CID 135516676) has the molecular formula C10H7ClN4O3 and a molecular weight of 266.64 g/mol. Its IUPAC name is 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.

Molecular Properties

Compound Name3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
PubChem CID135516676
Molecular FormulaC10H7ClN4O3
Molecular Weight266.64 g/mol
Exact Mass266.02
IUPAC Name3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
SMILESCOc1cc2c(cc1Cl)[n+]([O-])c(C#N)c(N)[n+]2[O-]
InChIInChI=1S/C10H7ClN4O3/c1-18-9-3-7-6(2-5(9)11)14(16)8(4-12)10(13)15(7)17/h2-3H,13H2,1H3
InChIKeyCOJFJWBYXUNPNN-UHFFFAOYSA-N
XLogP0.22
TPSA112.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.64
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-N2,N3-diethyl-7-methoxyquinoxaline-2,3-diamine
CID 49830955
6-chloro-2-N-ethyl-7-methoxy-3-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-2,3-diamine
CID 56952335
6-chloro-2-N-ethyl-7-methoxy-3-N-[3-(4-methylpiperazin-1-yl)propyl]quinoxaline-2,3-diamine
CID 56952336
6-chloro-2-N-ethyl-7-methoxy-3-N-(3-pyrrolidin-1-ylpropyl)quinoxaline-2,3-diamine
CID 56952337
6-chloro-3-N-[5-(diethylamino)pentan-2-yl]-2-N-ethyl-7-methoxyquinoxaline-2,3-diamine
CID 56952429
6-chloro-2-N,3-N-diethyl-7-prop-2-ynoxyquinoxaline-2,3-diamine
CID 87223765
3-Amino-6-methoxy-8-nitro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 136094225
2-Quinoxalinecarbonitrile, 3-amino-6-chloro-7-methoxy-, 1,4-dioxide
CID 136136560
3-Amino-7-methoxyquinoxaline-2-carbonitrile 1,4-dioxide
CID 135411170
3,6-dichloro-N-ethyl-7-methoxyquinoxalin-2-amine
CID 56952222
6-chloro-2-N,3-N-diethyl-7-(trifluoromethoxy)quinoxaline-2,3-diamine
CID 66981015
3-Amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile
CID 135432846

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The IUPAC name of 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile (CID 135516676) is 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile.
What is the SMILES notation for 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The canonical SMILES for 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is COc1cc2c(cc1Cl)[n+]([O-])c(C#N)c(N)[n+]2[O-].
What is the InChIKey of 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
The InChIKey is COJFJWBYXUNPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O3/c1-18-9-3-7-6(2-5(9)11)14(16)8(4-12)10(13)15(7)17/h2-3H,13H2,1H3.
What are the key properties of 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile?
3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile has a molecular weight of 266.64 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile is sourced from PubChem (CID 135516676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).