3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid

C11H11ClN2O5 — CID 55260612

IUPAC3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5/c1-13(6-5-9(15)16)11(17)10-7(12)3-2-4-8(10)14(18)19/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyCEGMJGWYQPHLGD-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.79
Rot. Bonds5

About 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid

3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid (PubChem CID 55260612) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
PubChem CID55260612
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5/c1-13(6-5-9(15)16)11(17)10-7(12)3-2-4-8(10)14(18)19/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyCEGMJGWYQPHLGD-UHFFFAOYSA-N
XLogP1.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
CID 107202351
4-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]-methylamino]butanoic acid
CID 119173026
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382
2-chloro-6-nitrobenzoic acid
CID 170923318
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607682
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
CID 63658270
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid (CID 55260612) is 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid?
The InChIKey is CEGMJGWYQPHLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-13(6-5-9(15)16)11(17)10-7(12)3-2-4-8(10)14(18)19/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid?
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 55260612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).