ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate

C19H23N3O6 — CID 102068062

IUPACditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ncn(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O6/c1-18(2,3)27-16(23)14-15(17(24)28-19(4,5)6)21(11-20-14)12-9-7-8-10-13(12)22(25)26/h7-11H,1-6H3
InChIKeyHZIRTHKQZIEKKC-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.69
Rot. Bonds4

About ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate

ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate (PubChem CID 102068062) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate
PubChem CID102068062
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Nameditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ncn(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O6/c1-18(2,3)27-16(23)14-15(17(24)28-19(4,5)6)21(11-20-14)12-9-7-8-10-13(12)22(25)26/h7-11H,1-6H3
InChIKeyHZIRTHKQZIEKKC-UHFFFAOYSA-N
XLogP3.69
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
tert-butyl 2-nitrobenzoate;ethane
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CID 107810117
tert-butyl 5-amino-1-methyl-4-nitropyrazole-3-carboxylate
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1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
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tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
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ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
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tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
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CID 144826964

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate?
The IUPAC name of ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate (CID 102068062) is ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate is CC(C)(C)OC(=O)c1ncn(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate?
The InChIKey is HZIRTHKQZIEKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-18(2,3)27-16(23)14-15(17(24)28-19(4,5)6)21(11-20-14)12-9-7-8-10-13(12)22(25)26/h7-11H,1-6H3.
What are the key properties of ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate?
ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate is sourced from PubChem (CID 102068062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).