2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid

C12H13ClN2O5 — CID 61301290

IUPAC2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
SMILESCOC(=O)CCNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H13ClN2O5/c1-20-10(16)4-5-14-12(19)15-7-2-3-9(13)8(6-7)11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyFQTKGSHVZHHSJK-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.72
Rot. Bonds5

About 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid

2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid (PubChem CID 61301290) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
PubChem CID61301290
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
SMILESCOC(=O)CCNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H13ClN2O5/c1-20-10(16)4-5-14-12(19)15-7-2-3-9(13)8(6-7)11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyFQTKGSHVZHHSJK-UHFFFAOYSA-N
XLogP1.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301287
methyl 3-[(3-chlorophenyl)carbamoylamino]propanoate
CID 3440134
2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763977
2-chloro-5-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854719
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
2-chloro-5-[3-(ethylamino)propanoylamino]benzoic acid
CID 62834522
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
2-chloro-5-(2-methoxypropanoylamino)benzoic acid
CID 112685827
2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294793

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid (CID 61301290) is 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid is COC(=O)CCNC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
The InChIKey is FQTKGSHVZHHSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-20-10(16)4-5-14-12(19)15-7-2-3-9(13)8(6-7)11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid?
2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid has a molecular weight of 300.70 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61301290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).