2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride

C13H14ClN3O4 — CID 86751123

IUPAC2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride
SMILESC[NH+]1C=CN=C1C(=O)OCCc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C13H13N3O4.ClH/c1-15-8-7-14-12(15)13(17)20-9-6-10-2-4-11(5-3-10)16(18)19;/h2-5,7-8H,6,9H2,1H3;1H
InChIKeyQBSPJSBWEPQKMQ-UHFFFAOYSA-N
MW311.73 g/mol
LogP-2.92
Rot. Bonds5

About 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride

2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride (PubChem CID 86751123) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride
PubChem CID86751123
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride
SMILESC[NH+]1C=CN=C1C(=O)OCCc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C13H13N3O4.ClH/c1-15-8-7-14-12(15)13(17)20-9-6-10-2-4-11(5-3-10)16(18)19;/h2-5,7-8H,6,9H2,1H3;1H
InChIKeyQBSPJSBWEPQKMQ-UHFFFAOYSA-N
XLogP-2.92
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
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
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CID 70496275
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CID 67840534
2-(4-nitrophenyl)ethoxycarbonyloxy formate
CID 152731694
2-(4-nitrophenyl)ethyl 3-methyl-2H-imidazole-1-carboxylate;hydrochloride
CID 173298201
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
5-(4-nitrophenyl)pentyl acetate
CID 101451915
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
ethane;1-nitro-4-propylbenzene
CID 123575523
2-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]acetamide
CID 106238226
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride?
The IUPAC name of 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride (CID 86751123) is 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride is C[NH+]1C=CN=C1C(=O)OCCc1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride?
The InChIKey is QBSPJSBWEPQKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4.ClH/c1-15-8-7-14-12(15)13(17)20-9-6-10-2-4-11(5-3-10)16(18)19;/h2-5,7-8H,6,9H2,1H3;1H.
What are the key properties of 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride?
2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride has a molecular weight of 311.73 g/mol, XLogP of -2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride is sourced from PubChem (CID 86751123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).