(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid

C14H12BrNO3 — CID 134650079

IUPAC(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cccc(/C=C/C(=O)O)c1CC#N
InChIInChI=1S/C14H12BrNO3/c1-9(17)14(15)12-4-2-3-10(5-6-13(18)19)11(12)7-8-16/h2-6,14H,7H2,1H3,(H,18,19)/b6-5+
InChIKeyDKTLIPVEKHBIDZ-AATRIKPKSA-N
MW322.16 g/mol
LogP2.88
Rot. Bonds5

About (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid

(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid (PubChem CID 134650079) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
PubChem CID134650079
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
SMILESCC(=O)C(Br)c1cccc(/C=C/C(=O)O)c1CC#N
InChIInChI=1S/C14H12BrNO3/c1-9(17)14(15)12-4-2-3-10(5-6-13(18)19)11(12)7-8-16/h2-6,14H,7H2,1H3,(H,18,19)/b6-5+
InChIKeyDKTLIPVEKHBIDZ-AATRIKPKSA-N
XLogP2.88
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-bromo-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837369
3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
CID 170837824
2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
CID 170837352
3-[2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)phenyl]prop-2-enoic acid
CID 170837310
(E)-3-[2-(bromomethyl)-3-cyanophenyl]prop-2-enoic acid
CID 118821337
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
3-[2-(1-bromo-2-oxopropyl)-4-(chloromethyl)phenyl]prop-2-enoic acid
CID 170837160
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606
3-[2-(1-bromo-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837136
(E)-3-(3-methyl-2-prop-2-ynylphenyl)prop-2-enoic acid
CID 167069494
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
1-bromo-1-[2-(chloromethyl)-3-hydroxyphenyl]propan-2-one
CID 130983745

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid (CID 134650079) is (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid is CC(=O)C(Br)c1cccc(/C=C/C(=O)O)c1CC#N.
What is the InChIKey of (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid?
The InChIKey is DKTLIPVEKHBIDZ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9(17)14(15)12-4-2-3-10(5-6-13(18)19)11(12)7-8-16/h2-6,14H,7H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134650079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).