4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid

C13H17ClN2O4 — CID 115555401

IUPAC4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8-6-11(16(19)20)9(14)7-10(8)15-13(2,3)5-4-12(17)18/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyRNROBEIUMBETMY-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.61
Rot. Bonds6

About 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid

4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid (PubChem CID 115555401) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
PubChem CID115555401
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-8-6-11(16(19)20)9(14)7-10(8)15-13(2,3)5-4-12(17)18/h6-7,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyRNROBEIUMBETMY-UHFFFAOYSA-N
XLogP3.61
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.61
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-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353
4-methyl-4-[(5-methyl-4-nitro-2-pyridinyl)amino]pentanoic acid
CID 83269896
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
4-(5-chloro-2-methyl-4-nitroanilino)butanamide
CID 115555717
3-(5-chloro-2-methyl-4-nitroanilino)-N,2,2-trimethylpropanamide
CID 106278223
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
N-(5-chloro-2-methyl-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104668375
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
2-[1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclobutyl]acetic acid
CID 115555461

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid?
The IUPAC name of 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid (CID 115555401) is 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid?
The canonical SMILES for 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid?
The InChIKey is RNROBEIUMBETMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8-6-11(16(19)20)9(14)7-10(8)15-13(2,3)5-4-12(17)18/h6-7,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid?
4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid has a molecular weight of 300.74 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-4-nitroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 115555401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).