3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid

C13H15ClN2O5 — CID 81067150

IUPAC3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-2-8(6-11(17)18)7-15-13(19)12-9(14)4-3-5-10(12)16(20)21/h3-5,8H,2,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyYMXABSXOGMKDEG-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.48
Rot. Bonds7

About 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid

3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid (PubChem CID 81067150) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
PubChem CID81067150
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-2-8(6-11(17)18)7-15-13(19)12-9(14)4-3-5-10(12)16(20)21/h3-5,8H,2,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyYMXABSXOGMKDEG-UHFFFAOYSA-N
XLogP2.48
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.48
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

3-[[(2,6-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 81066303
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-2-chloro-6-nitrobenzamide;hydrochloride
CID 119667313
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid (CID 81067150) is 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid is CCC(CNC(=O)c1c(Cl)cccc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid?
The InChIKey is YMXABSXOGMKDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-2-8(6-11(17)18)7-15-13(19)12-9(14)4-3-5-10(12)16(20)21/h3-5,8H,2,6-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid?
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81067150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).