(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid

C12H10BrNO4 — CID 19617541

IUPAC(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)cc1OCC#N
InChIInChI=1S/C12H10BrNO4/c1-17-10-6-8(2-3-12(15)16)9(13)7-11(10)18-5-4-14/h2-3,6-7H,5H2,1H3,(H,15,16)/b3-2+
InChIKeyNDWREGHSWYCCNT-NSCUHMNNSA-N
MW312.12 g/mol
LogP2.46
Rot. Bonds5

About (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid

(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 19617541) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
PubChem CID19617541
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)cc1OCC#N
InChIInChI=1S/C12H10BrNO4/c1-17-10-6-8(2-3-12(15)16)9(13)7-11(10)18-5-4-14/h2-3,6-7H,5H2,1H3,(H,15,16)/b3-2+
InChIKeyNDWREGHSWYCCNT-NSCUHMNNSA-N
XLogP2.46
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 104666638
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(E)-3-[2-(cyanomethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid (CID 19617541) is (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)c(Br)cc1OCC#N.
What is the InChIKey of (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is NDWREGHSWYCCNT-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-17-10-6-8(2-3-12(15)16)9(13)7-11(10)18-5-4-14/h2-3,6-7H,5H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid?
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 312.12 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 19617541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).