[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate

C13H14BrNO5 — CID 19165970

IUPAC[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc(Br)c1OC(=O)C(C)C
InChIInChI=1S/C13H14BrNO5/c1-8(2)13(16)20-12-10(14)6-9(4-5-15(17)18)7-11(12)19-3/h4-8H,1-3H3/b5-4+
InChIKeyNACGDPDSIMVFTO-SNAWJCMRSA-N
MW344.16 g/mol
LogP3.27
Rot. Bonds5

About [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate

[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate (PubChem CID 19165970) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
PubChem CID19165970
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc(Br)c1OC(=O)C(C)C
InChIInChI=1S/C13H14BrNO5/c1-8(2)13(16)20-12-10(14)6-9(4-5-15(17)18)7-11(12)19-3/h4-8H,1-3H3/b5-4+
InChIKeyNACGDPDSIMVFTO-SNAWJCMRSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.27
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

[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
CID 19170420
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate
CID 23883791
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 172713269
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol
CID 1494561
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene
CID 2952759

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate (CID 19165970) is [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate is COc1cc(/C=C/[N+](=O)[O-])cc(Br)c1OC(=O)C(C)C.
What is the InChIKey of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate?
The InChIKey is NACGDPDSIMVFTO-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-8(2)13(16)20-12-10(14)6-9(4-5-15(17)18)7-11(12)19-3/h4-8H,1-3H3/b5-4+.
What are the key properties of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate?
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate has a molecular weight of 344.16 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 19165970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).