(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate

C13H13N3O4 — CID 121346824

IUPAC(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate
SMILESCc1cc(COC(=O)n2ccnc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H13N3O4/c1-9-5-11(12(16(18)19)6-10(9)2)7-20-13(17)15-4-3-14-8-15/h3-6,8H,7H2,1-2H3
InChIKeyFAIZHNZOTVITBB-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.59
Rot. Bonds3

About (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate

(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate (PubChem CID 121346824) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate
PubChem CID121346824
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate
SMILESCc1cc(COC(=O)n2ccnc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H13N3O4/c1-9-5-11(12(16(18)19)6-10(9)2)7-20-13(17)15-4-3-14-8-15/h3-6,8H,7H2,1-2H3
InChIKeyFAIZHNZOTVITBB-UHFFFAOYSA-N
XLogP2.59
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.59
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'}

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Related Compounds

(2-methoxyphenyl)methyl imidazole-1-carboxylate
CID 170657703
(4-nitrophenyl)methyl imidazole-1-carboperoxoate
CID 150275423
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
[4-[(4-methylphenyl)methoxy]phenyl]methyl imidazole-1-carboxylate
CID 51341654
butyl imidazole-1-carboxylate
CID 12840941
1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 155581608
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
[4-(trifluoromethyl)phenyl]methyl imidazole-1-carboxylate
CID 68882567
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
CID 78015757
(1-fluorosulfanyl-1,2,4-triazol-3-yl)methyl imidazole-1-carboxylate
CID 142433509
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate?
The IUPAC name of (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate (CID 121346824) is (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate.
What is the SMILES notation for (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate?
The canonical SMILES for (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate is Cc1cc(COC(=O)n2ccnc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate?
The InChIKey is FAIZHNZOTVITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-9-5-11(12(16(18)19)6-10(9)2)7-20-13(17)15-4-3-14-8-15/h3-6,8H,7H2,1-2H3.
What are the key properties of (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate?
(4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-nitrophenyl)methyl imidazole-1-carboxylate is sourced from PubChem (CID 121346824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).