3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide

C10H10N4O4 — CID 135416164

IUPAC3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide
SMILESCOc1ccc2c(c1)[n+]([O-])c(C(N)=O)c(N)[n+]2[O-]
InChIInChI=1S/C10H10N4O4/c1-18-5-2-3-6-7(4-5)13(16)8(10(12)15)9(11)14(6)17/h2-4H,11H2,1H3,(H2,12,15)
InChIKeyVXEFTPKXADMTCX-UHFFFAOYSA-N
MW250.21 g/mol
LogP-1.20
Rot. Bonds2

About 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide

3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide (PubChem CID 135416164) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide.

Molecular Properties

Compound Name3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide
PubChem CID135416164
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide
SMILESCOc1ccc2c(c1)[n+]([O-])c(C(N)=O)c(N)[n+]2[O-]
InChIInChI=1S/C10H10N4O4/c1-18-5-2-3-6-7(4-5)13(16)8(10(12)15)9(11)14(6)17/h2-4H,11H2,1H3,(H2,12,15)
InChIKeyVXEFTPKXADMTCX-UHFFFAOYSA-N
XLogP-1.20
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(dimethylamino)methyl]phenyl]methylamino]-7-methoxy-3H-benzo[g]pteridin-4-one
CID 145952164
6-Methoxy-3-phenylquinoxalin-2-amine 1,4-dioxide
CID 135503389
3-[3-(Dimethylamino)propylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135528645
3-Amino-6-methoxy-8-nitro-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 136094225
7-methoxy-2-(1-phenylethylamino)-3H-benzo[g]pteridin-4-one
CID 145958706
3-Amino-7-methoxyquinoxaline-2-carbonitrile 1,4-dioxide
CID 135411170
Isoalloxazine, 10-(2-(diethylamino)ethyl)-8-methoxy-7-methyl-, sulfate
CID 58681
3-Amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile
CID 135432846
isopropyl N-(3-cyano-6-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-yl)carbamate
CID 135440613
3-Amino-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135469324
1-(7-Methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)-3-(4-methoxyphenyl)urea
CID 135858111
propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
CID 135858119

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide?
The IUPAC name of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide (CID 135416164) is 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide.
What is the SMILES notation for 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide?
The canonical SMILES for 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide is COc1ccc2c(c1)[n+]([O-])c(C(N)=O)c(N)[n+]2[O-].
What is the InChIKey of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide?
The InChIKey is VXEFTPKXADMTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-18-5-2-3-6-7(4-5)13(16)8(10(12)15)9(11)14(6)17/h2-4H,11H2,1H3,(H2,12,15).
What are the key properties of 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide?
3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide has a molecular weight of 250.21 g/mol, XLogP of -1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide is sourced from PubChem (CID 135416164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).