3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid

C17H14N4O4 — CID 5271903

IUPAC3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid
SMILESNc1nc(-c2ccccc2)cn1-c1cc(C(=O)O)ccc1NC(=O)O
InChIInChI=1S/C17H14N4O4/c18-16-19-13(10-4-2-1-3-5-10)9-21(16)14-8-11(15(22)23)6-7-12(14)20-17(24)25/h1-9,20H,(H2,18,19)(H,22,23)(H,24,25)
InChIKeyQTTZVHNUSBMVOW-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.91
Rot. Bonds4

About 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid

3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid (PubChem CID 5271903) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid.

Molecular Properties

Compound Name3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid
PubChem CID5271903
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid
SMILESNc1nc(-c2ccccc2)cn1-c1cc(C(=O)O)ccc1NC(=O)O
InChIInChI=1S/C17H14N4O4/c18-16-19-13(10-4-2-1-3-5-10)9-21(16)14-8-11(15(22)23)6-7-12(14)20-17(24)25/h1-9,20H,(H2,18,19)(H,22,23)(H,24,25)
InChIKeyQTTZVHNUSBMVOW-UHFFFAOYSA-N
XLogP2.91
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid?
The IUPAC name of 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid (CID 5271903) is 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid.
What is the SMILES notation for 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid?
The canonical SMILES for 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid is Nc1nc(-c2ccccc2)cn1-c1cc(C(=O)O)ccc1NC(=O)O.
What is the InChIKey of 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid?
The InChIKey is QTTZVHNUSBMVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-16-19-13(10-4-2-1-3-5-10)9-21(16)14-8-11(15(22)23)6-7-12(14)20-17(24)25/h1-9,20H,(H2,18,19)(H,22,23)(H,24,25).
What are the key properties of 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid?
3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid is sourced from PubChem (CID 5271903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).