[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate

C16H12BrNO5 — CID 1187427

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrNO5/c1-22-15-10-11(8-9-18(20)21)6-7-14(15)23-16(19)12-4-2-3-5-13(12)17/h2-10H,1H3/b9-8+
InChIKeyGNOJOLFROGXMHS-CMDGGOBGSA-N
MW378.18 g/mol
LogP3.92
Rot. Bonds5

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate (PubChem CID 1187427) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
PubChem CID1187427
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrNO5/c1-22-15-10-11(8-9-18(20)21)6-7-14(15)23-16(19)12-4-2-3-5-13(12)17/h2-10H,1H3/b9-8+
InChIKeyGNOJOLFROGXMHS-CMDGGOBGSA-N
XLogP3.92
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.92
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-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[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
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
CID 19170420
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 2-bromobenzoate
CID 19589061
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate (CID 1187427) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate?
The InChIKey is GNOJOLFROGXMHS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12BrNO5/c1-22-15-10-11(8-9-18(20)21)6-7-14(15)23-16(19)12-4-2-3-5-13(12)17/h2-10H,1H3/b9-8+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate has a molecular weight of 378.18 g/mol, XLogP of 3.92, 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-bromobenzoate is sourced from PubChem (CID 1187427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).