3,5-diacetamido-2-bromobenzoic acid

C11H11BrN2O4 — CID 142675642

IUPAC3,5-diacetamido-2-bromobenzoic acid
SMILESCC(=O)Nc1cc(NC(C)=O)c(Br)c(C(=O)O)c1
InChIInChI=1S/C11H11BrN2O4/c1-5(15)13-7-3-8(11(17)18)10(12)9(4-7)14-6(2)16/h3-4H,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyICSSABOZJDPBDZ-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.06
Rot. Bonds3

About 3,5-diacetamido-2-bromobenzoic acid

3,5-diacetamido-2-bromobenzoic acid (PubChem CID 142675642) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 3,5-diacetamido-2-bromobenzoic acid.

Molecular Properties

Compound Name3,5-diacetamido-2-bromobenzoic acid
PubChem CID142675642
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name3,5-diacetamido-2-bromobenzoic acid
SMILESCC(=O)Nc1cc(NC(C)=O)c(Br)c(C(=O)O)c1
InChIInChI=1S/C11H11BrN2O4/c1-5(15)13-7-3-8(11(17)18)10(12)9(4-7)14-6(2)16/h3-4H,1-2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyICSSABOZJDPBDZ-UHFFFAOYSA-N
XLogP2.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-triacetamidobenzoic acid
CID 155677349
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
5-acetamido-3-amino-2-hydroxybenzoic acid
CID 154386906
4-acetamido-2-hydrazinylbenzoic acid
CID 163448849
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
3,5-diacetamido-2-tert-butylbenzamide
CID 23225863
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
2-acetamido-4-hydroxybenzoic acid
CID 18452830
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetamido-2-bromobenzoic acid?
The IUPAC name of 3,5-diacetamido-2-bromobenzoic acid (CID 142675642) is 3,5-diacetamido-2-bromobenzoic acid.
What is the SMILES notation for 3,5-diacetamido-2-bromobenzoic acid?
The canonical SMILES for 3,5-diacetamido-2-bromobenzoic acid is CC(=O)Nc1cc(NC(C)=O)c(Br)c(C(=O)O)c1.
What is the InChIKey of 3,5-diacetamido-2-bromobenzoic acid?
The InChIKey is ICSSABOZJDPBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-5(15)13-7-3-8(11(17)18)10(12)9(4-7)14-6(2)16/h3-4H,1-2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3,5-diacetamido-2-bromobenzoic acid?
3,5-diacetamido-2-bromobenzoic acid has a molecular weight of 315.12 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetamido-2-bromobenzoic acid is sourced from PubChem (CID 142675642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).