1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid

C15H16N4O6 — CID 18706415

IUPAC1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12
InChIInChI=1S/C15H16N4O6/c1-4-5-10(17-15(20)21)9-6-8(19(22)23)7-11-12(9)18-14(25-3)13(16-11)24-2/h4,6-7,10,17H,1,5H2,2-3H3,(H,20,21)
InChIKeySOMPYYFBXRPTFC-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.44
Rot. Bonds7

About 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid

1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid (PubChem CID 18706415) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid.

Molecular Properties

Compound Name1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid
PubChem CID18706415
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12
InChIInChI=1S/C15H16N4O6/c1-4-5-10(17-15(20)21)9-6-8(19(22)23)7-11-12(9)18-14(25-3)13(16-11)24-2/h4,6-7,10,17H,1,5H2,2-3H3,(H,20,21)
InChIKeySOMPYYFBXRPTFC-UHFFFAOYSA-N
XLogP2.44
TPSA136.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-amino-3-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-4-oxobutanoic acid
CID 67626327
N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]ethanimine
CID 18706780
2,3-dimethoxy-5-[(2-methylaziridin-1-yl)methyl]-7-nitroquinoxaline
CID 18706571
2-(3-methyl-5-nitroanilino)pent-4-enoic acid
CID 112648680
2,3-dimethoxy-5,6-dimethyl-7-nitroquinoxaline
CID 10890702
(1R)-N-[(2,3-dimethoxy-7-nitroquinoxalin-5-yl)methyl]-1-dimethoxyphosphoryl-N-ethylethanamine
CID 54370181
2,3-dimethyl-7-nitroquinoxaline-5-carboxylic acid
CID 46707913
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331
methyl 1-(1-methoxy-1,2-dioxohex-5-en-3-yl)-4-nitropyrrole-2-carboxylate
CID 73057305
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid?
The IUPAC name of 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid (CID 18706415) is 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid.
What is the SMILES notation for 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid?
The canonical SMILES for 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid is C=CCC(NC(=O)O)c1cc([N+](=O)[O-])cc2nc(OC)c(OC)nc12.
What is the InChIKey of 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid?
The InChIKey is SOMPYYFBXRPTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-4-5-10(17-15(20)21)9-6-8(19(22)23)7-11-12(9)18-14(25-3)13(16-11)24-2/h4,6-7,10,17H,1,5H2,2-3H3,(H,20,21).
What are the key properties of 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid?
1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid has a molecular weight of 348.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-7-nitroquinoxalin-5-yl)but-3-enylcarbamic acid is sourced from PubChem (CID 18706415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).