2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C13H12BrN3O3 — CID 108844941

IUPAC2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-8(13(19)20)17-12(18)9(6-15)7-16-11-5-3-2-4-10(11)14/h2-5,7-8,16H,1H3,(H,17,18)(H,19,20)/b9-7-
InChIKeyNRNHTJUCOSPXFE-CLFYSBASSA-N
MW338.16 g/mol
LogP1.86
Rot. Bonds5

About 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108844941) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108844941
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C13H12BrN3O3/c1-8(13(19)20)17-12(18)9(6-15)7-16-11-5-3-2-4-10(11)14/h2-5,7-8,16H,1H3,(H,17,18)(H,19,20)/b9-7-
InChIKeyNRNHTJUCOSPXFE-CLFYSBASSA-N
XLogP1.86
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 51.86
H-Bond Donors ≤ 53
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

2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845687
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844902
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
(Z)-3-(2-bromoanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823036
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845714

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108844941) is 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\Nc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is NRNHTJUCOSPXFE-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8(13(19)20)17-12(18)9(6-15)7-16-11-5-3-2-4-10(11)14/h2-5,7-8,16H,1H3,(H,17,18)(H,19,20)/b9-7-.
What are the key properties of 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 338.16 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).