3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid

C12H10BrNO4 — CID 5084502

IUPAC3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
SMILESCOc1cc(Br)cc(C=C(C#N)C(=O)O)c1OC
InChIInChI=1S/C12H10BrNO4/c1-17-10-5-9(13)4-7(11(10)18-2)3-8(6-14)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyHNBUSGDSYMZDEY-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.46
Rot. Bonds4

About 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid

3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid (PubChem CID 5084502) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
PubChem CID5084502
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
SMILESCOc1cc(Br)cc(C=C(C#N)C(=O)O)c1OC
InChIInChI=1S/C12H10BrNO4/c1-17-10-5-9(13)4-7(11(10)18-2)3-8(6-14)12(15)16/h3-5H,1-2H3,(H,15,16)
InChIKeyHNBUSGDSYMZDEY-UHFFFAOYSA-N
XLogP2.46
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-azido-3-(5-bromo-2,3-dimethoxyphenyl)prop-2-enoic acid
CID 137376119
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(Z)-3-(5-bromo-2,3-dimethoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110531734
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
(E)-3-(5-bromo-2-methoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336401
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid (CID 5084502) is 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid is COc1cc(Br)cc(C=C(C#N)C(=O)O)c1OC.
What is the InChIKey of 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid?
The InChIKey is HNBUSGDSYMZDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-17-10-5-9(13)4-7(11(10)18-2)3-8(6-14)12(15)16/h3-5H,1-2H3,(H,15,16).
What are the key properties of 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid?
3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid has a molecular weight of 312.12 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 5084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).