2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid

C12H13ClN2O5 — CID 65219125

IUPAC2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-2-7(12(17)18)6-14-11(16)9-4-3-8(15(19)20)5-10(9)13/h3-5,7H,2,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyLFPHJZYOPDKONK-UHFFFAOYSA-N
MW300.70 g/mol
LogP2.09
Rot. Bonds6

About 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid

2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid (PubChem CID 65219125) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
PubChem CID65219125
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O
InChIInChI=1S/C12H13ClN2O5/c1-2-7(12(17)18)6-14-11(16)9-4-3-8(15(19)20)5-10(9)13/h3-5,7H,2,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyLFPHJZYOPDKONK-UHFFFAOYSA-N
XLogP2.09
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-nitrobenzamide
CID 8782247

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid (CID 65219125) is 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O.
What is the InChIKey of 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid?
The InChIKey is LFPHJZYOPDKONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-2-7(12(17)18)6-14-11(16)9-4-3-8(15(19)20)5-10(9)13/h3-5,7H,2,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid?
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65219125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).