[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate

C16H10BrClN2O7 — CID 23883791

IUPAC[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate
SMILESCOc1cc(C=C[N+](=O)[O-])cc(Br)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10BrClN2O7/c1-26-14-7-9(4-5-19(22)23)6-11(17)15(14)27-16(21)10-2-3-12(18)13(8-10)20(24)25/h2-8H,1H3
InChIKeyUZERLLCPYZSKCH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.49
Rot. Bonds6

About [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate

[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate (PubChem CID 23883791) has the molecular formula C16H10BrClN2O7 and a molecular weight of 457.62 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate
PubChem CID23883791
Molecular FormulaC16H10BrClN2O7
Molecular Weight457.62 g/mol
Exact Mass455.94
IUPAC Name[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate
SMILESCOc1cc(C=C[N+](=O)[O-])cc(Br)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10BrClN2O7/c1-26-14-7-9(4-5-19(22)23)6-11(17)15(14)27-16(21)10-2-3-12(18)13(8-10)20(24)25/h2-8H,1H3
InChIKeyUZERLLCPYZSKCH-UHFFFAOYSA-N
XLogP4.49
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
CID 19165970
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
CID 19170420
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate (CID 23883791) is [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate is COc1cc(C=C[N+](=O)[O-])cc(Br)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate?
The InChIKey is UZERLLCPYZSKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O7/c1-26-14-7-9(4-5-19(22)23)6-11(17)15(14)27-16(21)10-2-3-12(18)13(8-10)20(24)25/h2-8H,1H3.
What are the key properties of [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate?
[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate has a molecular weight of 457.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 23883791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).