4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid

C11H12ClNO5 — CID 138688122

IUPAC4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5/c1-18-9(6-11(14)15)5-7-4-8(12)2-3-10(7)13(16)17/h2-4,9H,5-6H2,1H3,(H,14,15)
InChIKeyZLKYMEZQODUNPV-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.28
Rot. Bonds6

About 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid

4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid (PubChem CID 138688122) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
PubChem CID138688122
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Name4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5/c1-18-9(6-11(14)15)5-7-4-8(12)2-3-10(7)13(16)17/h2-4,9H,5-6H2,1H3,(H,14,15)
InChIKeyZLKYMEZQODUNPV-UHFFFAOYSA-N
XLogP2.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.28
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

5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
CID 103344135
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid?
The IUPAC name of 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid (CID 138688122) is 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid?
The canonical SMILES for 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid is COC(CC(=O)O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid?
The InChIKey is ZLKYMEZQODUNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-18-9(6-11(14)15)5-7-4-8(12)2-3-10(7)13(16)17/h2-4,9H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid?
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid has a molecular weight of 273.67 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid is sourced from PubChem (CID 138688122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).