4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid

C12H11ClN4O4 — CID 106402682

IUPAC4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2cc(C(=O)O)ccc2Cl)no1
InChIInChI=1S/C12H11ClN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-4-7(11(18)19)2-3-8(9)13/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyFSTXHNMNQRDBIQ-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.05
Rot. Bonds4

About 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid

4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106402682) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID106402682
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2cc(C(=O)O)ccc2Cl)no1
InChIInChI=1S/C12H11ClN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-4-7(11(18)19)2-3-8(9)13/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyFSTXHNMNQRDBIQ-UHFFFAOYSA-N
XLogP2.05
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402692
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106402593
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523735
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-tert-butyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 4233230
1-(3-aminophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 106401387
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114186370

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (CID 106402682) is 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is Cc1nc(CNC(=O)Nc2cc(C(=O)O)ccc2Cl)no1.
What is the InChIKey of 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is FSTXHNMNQRDBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-6-15-10(17-21-6)5-14-12(20)16-9-4-7(11(18)19)2-3-8(9)13/h2-4H,5H2,1H3,(H,18,19)(H2,14,16,20).
What are the key properties of 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 310.70 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106402682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).