4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid

C16H14N4O3 — CID 139314555

IUPAC4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid
SMILESC#Cc1ccnc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C16H14N4O3/c1-2-10-5-6-19-14(7-10)13(17)9-20(18)11-3-4-12(16(22)23)15(21)8-11/h1,3-9,21H,17-18H2,(H,22,23)/b13-9-
InChIKeyKIHGPWINFZXMJW-LCYFTJDESA-N
MW310.31 g/mol
LogP1.10
Rot. Bonds4

About 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid

4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid (PubChem CID 139314555) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid
PubChem CID139314555
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid
SMILESC#Cc1ccnc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C16H14N4O3/c1-2-10-5-6-19-14(7-10)13(17)9-20(18)11-3-4-12(16(22)23)15(21)8-11/h1,3-9,21H,17-18H2,(H,22,23)/b13-9-
InChIKeyKIHGPWINFZXMJW-LCYFTJDESA-N
XLogP1.10
TPSA125.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid (CID 139314555) is 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid is C#Cc1ccnc(/C(N)=C/N(N)c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid?
The InChIKey is KIHGPWINFZXMJW-LCYFTJDESA-N. The full InChI is InChI=1S/C16H14N4O3/c1-2-10-5-6-19-14(7-10)13(17)9-20(18)11-3-4-12(16(22)23)15(21)8-11/h1,3-9,21H,17-18H2,(H,22,23)/b13-9-.
What are the key properties of 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid?
4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-2-(4-ethynyl-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 139314555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).