4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole

C10H9NO5 — CID 69061230

IUPAC4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole
SMILESCOC=Cc1ccc([N+](=O)[O-])c2c1OCO2
InChIInChI=1S/C10H9NO5/c1-14-5-4-7-2-3-8(11(12)13)10-9(7)15-6-16-10/h2-5H,6H2,1H3
InChIKeyVULCFSSMWIDQNY-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.94
Rot. Bonds3

About 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole

4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole (PubChem CID 69061230) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole.

Molecular Properties

Compound Name4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole
PubChem CID69061230
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole
SMILESCOC=Cc1ccc([N+](=O)[O-])c2c1OCO2
InChIInChI=1S/C10H9NO5/c1-14-5-4-7-2-3-8(11(12)13)10-9(7)15-6-16-10/h2-5H,6H2,1H3
InChIKeyVULCFSSMWIDQNY-UHFFFAOYSA-N
XLogP1.94
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-bromo-7-nitro-1,3-benzodioxole
CID 167014546
4,5-dinitro-1,3-benzodioxole
CID 3723425
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
2-(bromomethyl)-4-[4-(2-methoxyethenyl)phenyl]-1-nitrobenzene
CID 177311632
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate
CID 102498390
(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene
CID 170002819
5-(1-methoxyethyl)-6-nitro-1,3-benzodioxole
CID 102258123
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole?
The IUPAC name of 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole (CID 69061230) is 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole.
What is the SMILES notation for 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole?
The canonical SMILES for 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole is COC=Cc1ccc([N+](=O)[O-])c2c1OCO2.
What is the InChIKey of 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole?
The InChIKey is VULCFSSMWIDQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-14-5-4-7-2-3-8(11(12)13)10-9(7)15-6-16-10/h2-5H,6H2,1H3.
What are the key properties of 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole?
4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole has a molecular weight of 223.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethenyl)-7-nitro-1,3-benzodioxole is sourced from PubChem (CID 69061230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).