propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate

C14H17N3O5 — CID 135858119

IUPACpropan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
SMILESCOc1ccc2c(c1)[n+]([O-])c(NC(=O)OC(C)C)c(C)[n+]2[O-]
InChIInChI=1S/C14H17N3O5/c1-8(2)22-14(18)15-13-9(3)16(19)11-6-5-10(21-4)7-12(11)17(13)20/h5-8H,1-4H3,(H,15,18)
InChIKeyNORGJXVQBRUUTJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.38
Rot. Bonds3

About propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate

propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate (PubChem CID 135858119) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
PubChem CID135858119
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namepropan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
SMILESCOc1ccc2c(c1)[n+]([O-])c(NC(=O)OC(C)C)c(C)[n+]2[O-]
InChIInChI=1S/C14H17N3O5/c1-8(2)22-14(18)15-13-9(3)16(19)11-6-5-10(21-4)7-12(11)17(13)20/h5-8H,1-4H3,(H,15,18)
InChIKeyNORGJXVQBRUUTJ-UHFFFAOYSA-N
XLogP1.38
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
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

3-[2-(Diethylamino)ethylamino]-7-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-carbonitrile
CID 135513732
7-methoxy-1,4-dioxido-N-(pentoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030772
6-methoxy-2-N,3-N-diphenylquinoxaline-2,3-diamine
CID 820005
7-methoxy-1,4-dioxido-N-(propoxymethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136030620
N-butyl-3-chloro-7-methoxyquinoxalin-2-amine
CID 86055666
3-Amino-7-methoxyquinoxaline-2-carboxamide 1,4-dioxide
CID 135416164
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
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
isopropyl N-(3-cyano-6-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-yl)carbamate
CID 135440613

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The IUPAC name of propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate (CID 135858119) is propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The canonical SMILES for propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate is COc1ccc2c(c1)[n+]([O-])c(NC(=O)OC(C)C)c(C)[n+]2[O-].
What is the InChIKey of propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
The InChIKey is NORGJXVQBRUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-8(2)22-14(18)15-13-9(3)16(19)11-6-5-10(21-4)7-12(11)17(13)20/h5-8H,1-4H3,(H,15,18).
What are the key properties of propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate?
propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate has a molecular weight of 307.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(7-methoxy-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate is sourced from PubChem (CID 135858119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).