5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid

C13H15ClN2O5 — CID 104682434

IUPAC5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-8(13(18)19)3-2-6-15-12(17)10-7-9(14)4-5-11(10)16(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyASFBFEXRBVSUTJ-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.48
Rot. Bonds7

About 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid

5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid (PubChem CID 104682434) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
PubChem CID104682434
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-8(13(18)19)3-2-6-15-12(17)10-7-9(14)4-5-11(10)16(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyASFBFEXRBVSUTJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
CID 104682759
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid (CID 104682434) is 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is ASFBFEXRBVSUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-8(13(18)19)3-2-6-15-12(17)10-7-9(14)4-5-11(10)16(20)21/h4-5,7-8H,2-3,6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid?
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic 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 5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).