3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C14H14BrN3O3 — CID 108817843

IUPAC3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C14H14BrN3O3/c1-9-6-11(15)2-3-12(9)18-8-10(7-16)14(21)17-5-4-13(19)20/h2-3,6,8,18H,4-5H2,1H3,(H,17,21)(H,19,20)/b10-8-
InChIKeyQKMKQUISSIMEKU-NTMALXAHSA-N
MW352.19 g/mol
LogP2.17
Rot. Bonds6

About 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108817843) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108817843
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCc1cc(Br)ccc1N/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C14H14BrN3O3/c1-9-6-11(15)2-3-12(9)18-8-10(7-16)14(21)17-5-4-13(19)20/h2-3,6,8,18H,4-5H2,1H3,(H,17,21)(H,19,20)/b10-8-
InChIKeyQKMKQUISSIMEKU-NTMALXAHSA-N
XLogP2.17
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.17
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

(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836818
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
3-[[(Z)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108817716
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858758
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850937
(Z)-3-(4-bromo-2-methylanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823064
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108817843) is 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is Cc1cc(Br)ccc1N/C=C(/C#N)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is QKMKQUISSIMEKU-NTMALXAHSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-9-6-11(15)2-3-12(9)18-8-10(7-16)14(21)17-5-4-13(19)20/h2-3,6,8,18H,4-5H2,1H3,(H,17,21)(H,19,20)/b10-8-.
What are the key properties of 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 352.19 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).