2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid

C10H9N3O8 — CID 88835545

IUPAC2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid
SMILESNC(=O)Oc1c(O)cc(C(=O)O)c(C(N)=O)c1OC(N)=O
InChIInChI=1S/C10H9N3O8/c11-7(15)4-2(8(16)17)1-3(14)5(20-9(12)18)6(4)21-10(13)19/h1,14H,(H2,11,15)(H2,12,18)(H2,13,19)(H,16,17)
InChIKeyHFBUEGSJXXCQOU-UHFFFAOYSA-N
MW299.20 g/mol
LogP-0.90
Rot. Bonds4

About 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid

2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid (PubChem CID 88835545) has the molecular formula C10H9N3O8 and a molecular weight of 299.20 g/mol. Its IUPAC name is 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid
PubChem CID88835545
Molecular FormulaC10H9N3O8
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Name2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid
SMILESNC(=O)Oc1c(O)cc(C(=O)O)c(C(N)=O)c1OC(N)=O
InChIInChI=1S/C10H9N3O8/c11-7(15)4-2(8(16)17)1-3(14)5(20-9(12)18)6(4)21-10(13)19/h1,14H,(H2,11,15)(H2,12,18)(H2,13,19)(H,16,17)
InChIKeyHFBUEGSJXXCQOU-UHFFFAOYSA-N
XLogP-0.90
TPSA205.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 163032352
Ethylsyringamide
CID 87219413
Benzamide citrate
CID 129711474
2-[2,3-Dihydroxy-6-(hydroxycarbamoyl)benzoyl]oxypropane-1,2,3-tricarboxylic acid
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Propylsyringamide
CID 166451177
Carbethoxyethylensyringamide
CID 166451203
Dimethyl 3-hydroxy-4,5-dimethoxybenzene-1,2-dicarboxylate
CID 12414707
2-Hydroxy-3,4-dimethoxy-6-methoxycarbonylbenzoic acid
CID 12414709
4-Hydroxy-3,5-dimethoxy-1,2-benzenedicarboxylic acid
CID 13245073
2-(Hydroxymethyl)-3,4,5-trimethoxybenzamide
CID 19019173
6-Carbamoyl-2,3,4-trihydroxybenzoic acid
CID 19799319

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid?
The IUPAC name of 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid (CID 88835545) is 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid.
What is the SMILES notation for 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid?
The canonical SMILES for 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid is NC(=O)Oc1c(O)cc(C(=O)O)c(C(N)=O)c1OC(N)=O.
What is the InChIKey of 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid?
The InChIKey is HFBUEGSJXXCQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O8/c11-7(15)4-2(8(16)17)1-3(14)5(20-9(12)18)6(4)21-10(13)19/h1,14H,(H2,11,15)(H2,12,18)(H2,13,19)(H,16,17).
What are the key properties of 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid?
2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid has a molecular weight of 299.20 g/mol, XLogP of -0.90, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-3,4-dicarbamoyloxy-5-hydroxybenzoic acid is sourced from PubChem (CID 88835545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).