2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride

C20H19Cl3N4O4 — CID 66632259

IUPAC2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride
SMILESCc1ncc([N+](=O)[O-])n1CCC(C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C20H18Cl2N4O4.ClH/c1-12-23-11-18(26(29)30)25(12)10-9-14(20(27)28)13-5-2-3-8-17(13)24-19-15(21)6-4-7-16(19)22;/h2-8,11,14,24H,9-10H2,1H3,(H,27,28);1H
InChIKeyBPKJEPAGYMIVML-UHFFFAOYSA-N
MW485.76 g/mol
LogP5.83
Rot. Bonds8

About 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride

2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride (PubChem CID 66632259) has the molecular formula C20H19Cl3N4O4 and a molecular weight of 485.76 g/mol. Its IUPAC name is 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride
PubChem CID66632259
Molecular FormulaC20H19Cl3N4O4
Molecular Weight485.76 g/mol
Exact Mass484.05
IUPAC Name2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride
SMILESCc1ncc([N+](=O)[O-])n1CCC(C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C20H18Cl2N4O4.ClH/c1-12-23-11-18(26(29)30)25(12)10-9-14(20(27)28)13-5-2-3-8-17(13)24-19-15(21)6-4-7-16(19)22;/h2-8,11,14,24H,9-10H2,1H3,(H,27,28);1H
InChIKeyBPKJEPAGYMIVML-UHFFFAOYSA-N
XLogP5.83
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride?
The IUPAC name of 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride (CID 66632259) is 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride?
The canonical SMILES for 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride is Cc1ncc([N+](=O)[O-])n1CCC(C(=O)O)c1ccccc1Nc1c(Cl)cccc1Cl.Cl.
What is the InChIKey of 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride?
The InChIKey is BPKJEPAGYMIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4.ClH/c1-12-23-11-18(26(29)30)25(12)10-9-14(20(27)28)13-5-2-3-8-17(13)24-19-15(21)6-4-7-16(19)22;/h2-8,11,14,24H,9-10H2,1H3,(H,27,28);1H.
What are the key properties of 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride?
2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride has a molecular weight of 485.76 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichloroanilino)phenyl]-4-(2-methyl-5-nitroimidazol-1-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 66632259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).