propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate

C14H14N4O5 — CID 135440613

IUPACpropan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)OC(C)C)[n+]2[O-]
InChIInChI=1S/C14H14N4O5/c1-8(2)23-14(19)16-13-12(7-15)17(20)11-6-9(22-3)4-5-10(11)18(13)21/h4-6,8H,1-3H3,(H,16,19)
InChIKeyFSAAMFCWHUTGET-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.94
Rot. Bonds3

About propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate

propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate (PubChem CID 135440613) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
PubChem CID135440613
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Namepropan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
SMILESCOc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)OC(C)C)[n+]2[O-]
InChIInChI=1S/C14H14N4O5/c1-8(2)23-14(19)16-13-12(7-15)17(20)11-6-9(22-3)4-5-10(11)18(13)21/h4-6,8H,1-3H3,(H,16,19)
InChIKeyFSAAMFCWHUTGET-UHFFFAOYSA-N
XLogP0.94
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-(Diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135513732
3-Amino-7-methoxyquinoxaline-2-carboxamide 1,4-dioxide
CID 135416164
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
2-N,3-N-dibutyl-6-methoxyquinoxaline-2,3-diamine
CID 118726546
3-Amino-7-methoxyquinoxaline-2-carbonitrile 1,4-dioxide
CID 135411170
3-Amino-1,4-dioxido-6-(trifluoromethoxy)quinoxaline-1,4-diium-2-carbonitrile
CID 135432846
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
N-(3-cyano-6-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-yl)cyclopropanecarboxamide
CID 136400227
N-(3-cyano-6-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-yl)cyclohexanecarboxamide
CID 136400232

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The IUPAC name of propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate (CID 135440613) is propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The canonical SMILES for propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate is COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)OC(C)C)[n+]2[O-].
What is the InChIKey of propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The InChIKey is FSAAMFCWHUTGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-8(2)23-14(19)16-13-12(7-15)17(20)11-6-9(22-3)4-5-10(11)18(13)21/h4-6,8H,1-3H3,(H,16,19).
What are the key properties of propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate has a molecular weight of 318.29 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate is sourced from PubChem (CID 135440613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).