5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid

C21H17N3O4 — CID 90296570

IUPAC5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid
SMILESNC(=O)c1ccc(C2c3ccc(N)cc3Oc3cc(N)ccc32)c(C(=O)O)c1
InChIInChI=1S/C21H17N3O4/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,19H,22-23H2,(H2,24,25)(H,26,27)
InChIKeyBULHMOBZYLOQKI-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.93
Rot. Bonds3

About 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid

5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid (PubChem CID 90296570) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid
PubChem CID90296570
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid
SMILESNC(=O)c1ccc(C2c3ccc(N)cc3Oc3cc(N)ccc32)c(C(=O)O)c1
InChIInChI=1S/C21H17N3O4/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,19H,22-23H2,(H2,24,25)(H,26,27)
InChIKeyBULHMOBZYLOQKI-UHFFFAOYSA-N
XLogP2.93
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid?
The IUPAC name of 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid (CID 90296570) is 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid is NC(=O)c1ccc(C2c3ccc(N)cc3Oc3cc(N)ccc32)c(C(=O)O)c1.
What is the InChIKey of 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid?
The InChIKey is BULHMOBZYLOQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)13-4-1-10(20(24)25)7-16(13)21(26)27/h1-9,19H,22-23H2,(H2,24,25)(H,26,27).
What are the key properties of 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid?
5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-(3,6-diamino-9H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 90296570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).