6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran

C13H13NO4 — CID 5383479

IUPAC6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
SMILESCOc1cc2oc(C)c(C)c2cc1/C=C\[N+](=O)[O-]
InChIInChI=1S/C13H13NO4/c1-8-9(2)18-13-7-12(17-3)10(6-11(8)13)4-5-14(15)16/h4-7H,1-3H3/b5-4-
InChIKeyYUJGTLDNFVUXKB-PLNGDYQASA-N
MW247.25 g/mol
LogP3.31
Rot. Bonds3

About 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran

6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran (PubChem CID 5383479) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran.

Molecular Properties

Compound Name6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
PubChem CID5383479
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
SMILESCOc1cc2oc(C)c(C)c2cc1/C=C\[N+](=O)[O-]
InChIInChI=1S/C13H13NO4/c1-8-9(2)18-13-7-12(17-3)10(6-11(8)13)4-5-14(15)16/h4-7H,1-3H3/b5-4-
InChIKeyYUJGTLDNFVUXKB-PLNGDYQASA-N
XLogP3.31
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
CID 71377951
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
2,3,6,7-tetramethylfuro[2,3-f][1]benzofuran
CID 170670996
3-chloro-1,2-dimethoxy-4-(2-nitroethenyl)benzene
CID 54212872
4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 168946965
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran?
The IUPAC name of 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran (CID 5383479) is 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran.
What is the SMILES notation for 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran?
The canonical SMILES for 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran is COc1cc2oc(C)c(C)c2cc1/C=C\[N+](=O)[O-].
What is the InChIKey of 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran?
The InChIKey is YUJGTLDNFVUXKB-PLNGDYQASA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-9(2)18-13-7-12(17-3)10(6-11(8)13)4-5-14(15)16/h4-7H,1-3H3/b5-4-.
What are the key properties of 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran?
6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran has a molecular weight of 247.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran is sourced from PubChem (CID 5383479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).