2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol

C12H14N4O3 — CID 114705003

IUPAC2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol
SMILESNC(CO)c1cncn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-10(7-17)12-5-14-8-15(12)6-9-3-1-2-4-11(9)16(18)19/h1-5,8,10,17H,6-7,13H2
InChIKeyCLZSKCAWIPTLQT-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.83
Rot. Bonds5

About 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol

2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol (PubChem CID 114705003) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol
PubChem CID114705003
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol
SMILESNC(CO)c1cncn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c13-10(7-17)12-5-14-8-15(12)6-9-3-1-2-4-11(9)16(18)19/h1-5,8,10,17H,6-7,13H2
InChIKeyCLZSKCAWIPTLQT-UHFFFAOYSA-N
XLogP0.83
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
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

1-[(2-nitrophenyl)methyl]-5-phenylimidazole
CID 58294124
2-[[2-carboxy-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 70073674
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
5-(3-methylpyrrolidin-3-yl)-1-[(2-nitrophenyl)methyl]imidazole
CID 114719094
(2-nitrophenyl)methanol
CID 11923
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721091
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
methanol;(2-nitrophenyl)methanol
CID 70046885
N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol?
The IUPAC name of 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol (CID 114705003) is 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol.
What is the SMILES notation for 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol?
The canonical SMILES for 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol is NC(CO)c1cncn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol?
The InChIKey is CLZSKCAWIPTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-10(7-17)12-5-14-8-15(12)6-9-3-1-2-4-11(9)16(18)19/h1-5,8,10,17H,6-7,13H2.
What are the key properties of 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol?
2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol has a molecular weight of 262.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[(2-nitrophenyl)methyl]imidazol-4-yl]ethanol is sourced from PubChem (CID 114705003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).