[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate

C16H10Cl3NO5 — CID 19171038

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H10Cl3NO5/c1-24-13-8-9(6-7-20(22)23)2-5-12(13)25-16(21)14-10(17)3-4-11(18)15(14)19/h2-8H,1H3/b7-6+
InChIKeyMYSIHVXWPNQTAD-VOTSOKGWSA-N
MW402.62 g/mol
LogP5.12
Rot. Bonds5

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate (PubChem CID 19171038) has the molecular formula C16H10Cl3NO5 and a molecular weight of 402.62 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
PubChem CID19171038
Molecular FormulaC16H10Cl3NO5
Molecular Weight402.62 g/mol
Exact Mass400.96
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H10Cl3NO5/c1-24-13-8-9(6-7-20(22)23)2-5-12(13)25-16(21)14-10(17)3-4-11(18)15(14)19/h2-8H,1H3/b7-6+
InChIKeyMYSIHVXWPNQTAD-VOTSOKGWSA-N
XLogP5.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[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] 2-(4-chloro-2-methylphenoxy)propanoate
CID 19170834
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
CID 19221605

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate (CID 19171038) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate?
The InChIKey is MYSIHVXWPNQTAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H10Cl3NO5/c1-24-13-8-9(6-7-20(22)23)2-5-12(13)25-16(21)14-10(17)3-4-11(18)15(14)19/h2-8H,1H3/b7-6+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate has a molecular weight of 402.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 19171038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).