4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid

C11H11Cl2N3O4 — CID 82840614

IUPAC4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
SMILESCC(NC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl)C(N)=O
InChIInChI=1S/C11H11Cl2N3O4/c1-4(9(14)17)15-11(20)16-8-6(12)2-5(10(18)19)3-7(8)13/h2-4H,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyTVTNOZWUIMIDST-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.69
Rot. Bonds4

About 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid

4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid (PubChem CID 82840614) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
PubChem CID82840614
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid
SMILESCC(NC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl)C(N)=O
InChIInChI=1S/C11H11Cl2N3O4/c1-4(9(14)17)15-11(20)16-8-6(12)2-5(10(18)19)3-7(8)13/h2-4H,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyTVTNOZWUIMIDST-UHFFFAOYSA-N
XLogP1.69
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid (CID 82840614) is 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid is CC(NC(=O)Nc1c(Cl)cc(C(=O)O)cc1Cl)C(N)=O.
What is the InChIKey of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid?
The InChIKey is TVTNOZWUIMIDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c1-4(9(14)17)15-11(20)16-8-6(12)2-5(10(18)19)3-7(8)13/h2-4H,1H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid?
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid has a molecular weight of 320.13 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82840614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).