3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

C15H17N3O3 — CID 108834291

IUPAC3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-3-10(2)18-14(19)12(8-16)9-17-13-6-4-5-11(7-13)15(20)21/h4-7,9-10,17H,3H2,1-2H3,(H,18,19)(H,20,21)/b12-9-
InChIKeyGJCFAXMOSYWRIJ-XFXZXTDPSA-N
MW287.32 g/mol
LogP2.12
Rot. Bonds6

About 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108834291) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108834291
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17N3O3/c1-3-10(2)18-14(19)12(8-16)9-17-13-6-4-5-11(7-13)15(20)21/h4-7,9-10,17H,3H2,1-2H3,(H,18,19)(H,20,21)/b12-9-
InChIKeyGJCFAXMOSYWRIJ-XFXZXTDPSA-N
XLogP2.12
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.12
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'}

Analyze 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid with MolForge

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Related Compounds

(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
CID 108834405
3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
CID 108839873
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (CID 108834291) is 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is CCC(C)NC(=O)/C(C#N)=C\Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is GJCFAXMOSYWRIJ-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-10(2)18-14(19)12(8-16)9-17-13-6-4-5-11(7-13)15(20)21/h4-7,9-10,17H,3H2,1-2H3,(H,18,19)(H,20,21)/b12-9-.
What are the key properties of 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108834291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).