5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate

C10H6ClNO5-2 — CID 6988728

IUPAC5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate
SMILESO=C(CCl)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C10H8ClNO5/c11-4-8(13)12-7-2-5(9(14)15)1-6(3-7)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)/p-2
InChIKeyJIXLTJSFSIQKEI-UHFFFAOYSA-L
MW255.61 g/mol
LogP-1.41
Rot. Bonds4

About 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate

5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 6988728) has the molecular formula C10H6ClNO5-2 and a molecular weight of 255.61 g/mol. Its IUPAC name is 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID6988728
Molecular FormulaC10H6ClNO5-2
Molecular Weight255.61 g/mol
Exact Mass254.99
IUPAC Name5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate
SMILESO=C(CCl)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C10H8ClNO5/c11-4-8(13)12-7-2-5(9(14)15)1-6(3-7)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)/p-2
InChIKeyJIXLTJSFSIQKEI-UHFFFAOYSA-L
XLogP-1.41
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.61
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
3-[(2-chloroacetyl)amino]-5-(3-chloro-2-oxopropyl)benzoic acid
CID 167658726
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
2-chloro-N-[3,5-dichloro-4-[[2,6-dichloro-4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 102528845
5-[(2-chlorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 3603444
5-[[2-(4-tert-butylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7317544
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
3-[(2-chloroacetyl)amino]-N-(2-chlorophenyl)benzamide
CID 164603585
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
5-(propylsulfonylamino)benzene-1,3-dicarboxylate
CID 140695291
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate (CID 6988728) is 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate is O=C(CCl)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1.
What is the InChIKey of 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is JIXLTJSFSIQKEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8ClNO5/c11-4-8(13)12-7-2-5(9(14)15)1-6(3-7)10(16)17/h1-3H,4H2,(H,12,13)(H,14,15)(H,16,17)/p-2.
What are the key properties of 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate?
5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 255.61 g/mol, XLogP of -1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloroacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 6988728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).