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'}

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Related Compounds

4-[amino-[(Z)-2-amino-2-(4-cyano-2-pyridinyl)ethenyl]amino]-2-hydroxybenzoic acid
CID 155446319
4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid
CID 155446921
4-[amino-[(Z)-2-amino-2-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-methoxycarbonyl-2-pyridinyl]ethenyl]amino]-2-hydroxybenzoic acid
CID 155446901
4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxy-3-hydroxyanilino)ethenyl]-4-(cyclopentylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 170187362
2-[(4-ethynylpyridine-2-carbonyl)amino]acetic acid
CID 146155968
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid
CID 151474438
2-chloro-5-ethynylbenzoic acid
CID 18438663
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
4-[amino-[(Z)-2-amino-2-[3-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]phenyl]ethenyl]amino]benzoic acid
CID 170187308
4-amino-2-hydroxybenzoic acid;carbamic acid
CID 67980024
2-hydroxy-4-pyridin-4-ylbenzoic acid
CID 22710668

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).