(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid

C9H6BrNO2S — CID 102837950

IUPAC(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid
SMILESCc1sc(/C=C(/C#N)C(=O)O)cc1Br
InChIInChI=1S/C9H6BrNO2S/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H,12,13)/b6-2-
InChIKeyVNAAZAMSPSCLNR-KXFIGUGUSA-N
MW272.12 g/mol
LogP2.81
Rot. Bonds2

About (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid

(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid (PubChem CID 102837950) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid
PubChem CID102837950
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid
SMILESCc1sc(/C=C(/C#N)C(=O)O)cc1Br
InChIInChI=1S/C9H6BrNO2S/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H,12,13)/b6-2-
InChIKeyVNAAZAMSPSCLNR-KXFIGUGUSA-N
XLogP2.81
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 167830404
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid
CID 87391466
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-(6-hydroxy-1-benzothiophen-2-yl)prop-2-enoic acid
CID 145445194
(E)-2-cyano-3-(6-propan-2-yl-1-benzothiophen-2-yl)prop-2-enoic acid
CID 153392966
(E)-4-(4-bromo-5-methylthiophen-2-yl)but-3-en-2-one
CID 102844806
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
CID 5084502
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 22683222

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid (CID 102837950) is (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid is Cc1sc(/C=C(/C#N)C(=O)O)cc1Br.
What is the InChIKey of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is VNAAZAMSPSCLNR-KXFIGUGUSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c1-5-8(10)3-7(14-5)2-6(4-11)9(12)13/h2-3H,1H3,(H,12,13)/b6-2-.
What are the key properties of (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid?
(Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 272.12 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-5-methylthiophen-2-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102837950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).