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

C14H14ClN3O3 — CID 108817561

IUPAC3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCc1c(Cl)cccc1N/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-9-11(15)3-2-4-12(9)18-8-10(7-16)14(21)17-6-5-13(19)20/h2-4,8,18H,5-6H2,1H3,(H,17,21)(H,19,20)/b10-8-
InChIKeyVSMOITBRURXBKM-NTMALXAHSA-N
MW307.74 g/mol
LogP2.06
Rot. Bonds6

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

3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108817561) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108817561
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCc1c(Cl)cccc1N/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-9-11(15)3-2-4-12(9)18-8-10(7-16)14(21)17-6-5-13(19)20/h2-4,8,18H,5-6H2,1H3,(H,17,21)(H,19,20)/b10-8-
InChIKeyVSMOITBRURXBKM-NTMALXAHSA-N
XLogP2.06
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.06
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

3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817690
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
3-[[(Z)-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817843
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835417
3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817702
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833289
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817558
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658
2-[[(Z)-2-cyano-3-(2,6-dichloroanilino)prop-2-enoyl]amino]acetic acid
CID 108844207

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108817561) is 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is Cc1c(Cl)cccc1N/C=C(/C#N)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is VSMOITBRURXBKM-NTMALXAHSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-11(15)3-2-4-12(9)18-8-10(7-16)14(21)17-6-5-13(19)20/h2-4,8,18H,5-6H2,1H3,(H,17,21)(H,19,20)/b10-8-.
What are the key properties of 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).