2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride

C14H16ClN3O4 — CID 23513296

IUPAC2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride
SMILESCC(COC(=O)c1[nH]cc[n+]1C)c1ccccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H15N3O4.ClH/c1-10(11-5-3-4-6-12(11)17(19)20)9-21-14(18)13-15-7-8-16(13)2;/h3-8,10H,9H2,1-2H3;1H
InChIKeyRCHQTEDNWSQMFG-UHFFFAOYSA-N
MW325.75 g/mol
LogP-1.29
Rot. Bonds5

About 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride

2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride (PubChem CID 23513296) has the molecular formula C14H16ClN3O4 and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride.

Molecular Properties

Compound Name2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride
PubChem CID23513296
Molecular FormulaC14H16ClN3O4
Molecular Weight325.75 g/mol
Exact Mass325.08
IUPAC Name2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride
SMILESCC(COC(=O)c1[nH]cc[n+]1C)c1ccccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C14H15N3O4.ClH/c1-10(11-5-3-4-6-12(11)17(19)20)9-21-14(18)13-15-7-8-16(13)2;/h3-8,10H,9H2,1-2H3;1H
InChIKeyRCHQTEDNWSQMFG-UHFFFAOYSA-N
XLogP-1.29
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
CID 134865784
[4-[hydroxy-(4-methoxyphenyl)-[4-[2-(2-nitrophenyl)propoxycarbonyloxy]phenyl]methyl]phenyl] 2-(2-nitrophenyl)propyl carbonate
CID 87702267
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
CID 69497659

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride?
The IUPAC name of 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride (CID 23513296) is 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride.
What is the SMILES notation for 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride?
The canonical SMILES for 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride is CC(COC(=O)c1[nH]cc[n+]1C)c1ccccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride?
The InChIKey is RCHQTEDNWSQMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4.ClH/c1-10(11-5-3-4-6-12(11)17(19)20)9-21-14(18)13-15-7-8-16(13)2;/h3-8,10H,9H2,1-2H3;1H.
What are the key properties of 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride?
2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride has a molecular weight of 325.75 g/mol, XLogP of -1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propyl 3-methyl-1H-imidazol-3-ium-2-carboxylate chloride is sourced from PubChem (CID 23513296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).