2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride

C13H16ClN3O4 — CID 173298201

IUPAC2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride
SMILESCN1C=CN(C(=O)OCCc2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C13H15N3O4.ClH/c1-14-7-8-15(10-14)13(17)20-9-6-11-2-4-12(5-3-11)16(18)19;/h2-5,7-8H,6,9-10H2,1H3;1H
InChIKeyDKVPIQIKWQAICE-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride

2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride (PubChem CID 173298201) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride
PubChem CID173298201
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride
SMILESCN1C=CN(C(=O)OCCc2ccc([N+](=O)[O-])cc2)C1.Cl
InChIInChI=1S/C13H15N3O4.ClH/c1-14-7-8-15(10-14)13(17)20-9-6-11-2-4-12(5-3-11)16(18)19;/h2-5,7-8H,6,9-10H2,1H3;1H
InChIKeyDKVPIQIKWQAICE-UHFFFAOYSA-N
XLogP2.37
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
2-(4-nitrophenyl)ethoxycarbonyloxy formate
CID 152731694
2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
CID 67840534
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride
CID 86751123
5-(4-nitrophenyl)pentyl acetate
CID 101451915
2-(4-nitrophenyl)ethylhydrazine;hydrochloride
CID 69415897
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride?
The IUPAC name of 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride (CID 173298201) is 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride is CN1C=CN(C(=O)OCCc2ccc([N+](=O)[O-])cc2)C1.Cl.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride?
The InChIKey is DKVPIQIKWQAICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4.ClH/c1-14-7-8-15(10-14)13(17)20-9-6-11-2-4-12(5-3-11)16(18)19;/h2-5,7-8H,6,9-10H2,1H3;1H.
What are the key properties of 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride?
2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride has a molecular weight of 313.74 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 173298201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).