[2-methoxy-5-(2-nitroethenyl)phenyl] acetate

C11H11NO5 — CID 131865778

IUPAC[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
SMILESCOc1ccc(C=C[N+](=O)[O-])cc1OC(C)=O
InChIInChI=1S/C11H11NO5/c1-8(13)17-11-7-9(5-6-12(14)15)3-4-10(11)16-2/h3-7H,1-2H3
InChIKeyKMDRWWLVJCZBFC-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.87
Rot. Bonds4

About [2-methoxy-5-(2-nitroethenyl)phenyl] acetate

[2-methoxy-5-(2-nitroethenyl)phenyl] acetate (PubChem CID 131865778) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is [2-methoxy-5-(2-nitroethenyl)phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
PubChem CID131865778
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
SMILESCOc1ccc(C=C[N+](=O)[O-])cc1OC(C)=O
InChIInChI=1S/C11H11NO5/c1-8(13)17-11-7-9(5-6-12(14)15)3-4-10(11)16-2/h3-7H,1-2H3
InChIKeyKMDRWWLVJCZBFC-UHFFFAOYSA-N
XLogP1.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
CID 90916351
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-(2-nitroethenyl)phenyl] acetate?
The IUPAC name of [2-methoxy-5-(2-nitroethenyl)phenyl] acetate (CID 131865778) is [2-methoxy-5-(2-nitroethenyl)phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-(2-nitroethenyl)phenyl] acetate?
The canonical SMILES for [2-methoxy-5-(2-nitroethenyl)phenyl] acetate is COc1ccc(C=C[N+](=O)[O-])cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-(2-nitroethenyl)phenyl] acetate?
The InChIKey is KMDRWWLVJCZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-8(13)17-11-7-9(5-6-12(14)15)3-4-10(11)16-2/h3-7H,1-2H3.
What are the key properties of [2-methoxy-5-(2-nitroethenyl)phenyl] acetate?
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate has a molecular weight of 237.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-(2-nitroethenyl)phenyl] acetate is sourced from PubChem (CID 131865778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).