(2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate

C16H19N3O4 — CID 164626161

IUPAC(2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate
SMILESCc1ccc(C(C)C)cc1OC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C16H19N3O4/c1-10(2)13-6-5-11(3)14(7-13)23-16(20)9-18-12(4)17-8-15(18)19(21)22/h5-8,10H,9H2,1-4H3
InChIKeyNGXZCODUQDNNQR-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.14
Rot. Bonds5

About (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate

(2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate (PubChem CID 164626161) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate
PubChem CID164626161
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate
SMILESCc1ccc(C(C)C)cc1OC(=O)Cn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C16H19N3O4/c1-10(2)13-6-5-11(3)14(7-13)23-16(20)9-18-12(4)17-8-15(18)19(21)22/h5-8,10H,9H2,1-4H3
InChIKeyNGXZCODUQDNNQR-UHFFFAOYSA-N
XLogP3.14
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate (CID 164626161) is (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate is Cc1ccc(C(C)C)cc1OC(=O)Cn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate?
The InChIKey is NGXZCODUQDNNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(2)13-6-5-11(3)14(7-13)23-16(20)9-18-12(4)17-8-15(18)19(21)22/h5-8,10H,9H2,1-4H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate?
(2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate has a molecular weight of 317.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) 2-(2-methyl-5-nitroimidazol-1-yl)acetate is sourced from PubChem (CID 164626161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).