3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid

C12H16FN3O2 — CID 164526781

IUPAC3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid
SMILESCCCN(N)/C(=C\N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H16FN3O2/c1-2-3-16(15)11(7-14)8-4-9(12(17)18)6-10(13)5-8/h4-7H,2-3,14-15H2,1H3,(H,17,18)/b11-7-
InChIKeyJRQWOYDMNGUVPL-XFFZJAGNSA-N
MW253.28 g/mol
LogP1.37
Rot. Bonds5

About 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid

3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid (PubChem CID 164526781) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid
PubChem CID164526781
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid
SMILESCCCN(N)/C(=C\N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C12H16FN3O2/c1-2-3-16(15)11(7-14)8-4-9(12(17)18)6-10(13)5-8/h4-7H,2-3,14-15H2,1H3,(H,17,18)/b11-7-
InChIKeyJRQWOYDMNGUVPL-XFFZJAGNSA-N
XLogP1.37
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoyl]amino]propanoate
CID 164527147
3-[ethyl(propyl)amino]-5-fluorobenzoic acid
CID 143171308
3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid
CID 164527106
3-(dipropylcarbamoyl)-5-formamidobenzoic acid
CID 87977943
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
3-[(Z)-1-amino-2-(methyliminomethyl)but-1-enyl]-5-fluorobenzoic acid
CID 164527247
3-[(Z)-3-amino-1-methyliminopent-2-en-2-yl]-5-fluorobenzoic acid
CID 164527797
3-fluoro-5-propoxybenzoic acid
CID 91636267
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
3-fluoro-5-[methyl(propan-2-yl)amino]benzoic acid
CID 130985573
CID 144826578
CID 144826578
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid (CID 164526781) is 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid is CCCN(N)/C(=C\N)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid?
The InChIKey is JRQWOYDMNGUVPL-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-3-16(15)11(7-14)8-4-9(12(17)18)6-10(13)5-8/h4-7H,2-3,14-15H2,1H3,(H,17,18)/b11-7-.
What are the key properties of 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid?
3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-amino-1-[amino(propyl)amino]ethenyl]-5-fluorobenzoic acid is sourced from PubChem (CID 164526781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).