1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol

C12H14N4O3 — CID 136559619

IUPAC1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
SMILESCc1cc(NCC(O)c2cnc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8-4-9(2-3-11(8)16(18)19)14-6-12(17)10-5-13-7-15-10/h2-5,7,12,14,17H,6H2,1H3,(H,13,15)
InChIKeyZYZIMPYCCKZOFJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.77
Rot. Bonds5

About 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol

1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol (PubChem CID 136559619) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
PubChem CID136559619
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol
SMILESCc1cc(NCC(O)c2cnc[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-8-4-9(2-3-11(8)16(18)19)14-6-12(17)10-5-13-7-15-10/h2-5,7,12,14,17H,6H2,1H3,(H,13,15)
InChIKeyZYZIMPYCCKZOFJ-UHFFFAOYSA-N
XLogP1.77
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.77
H-Bond Donors ≤ 53
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

(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4-nitroaniline
CID 61012733
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol?
The IUPAC name of 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol (CID 136559619) is 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol.
What is the SMILES notation for 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol?
The canonical SMILES for 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol is Cc1cc(NCC(O)c2cnc[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol?
The InChIKey is ZYZIMPYCCKZOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8-4-9(2-3-11(8)16(18)19)14-6-12(17)10-5-13-7-15-10/h2-5,7,12,14,17H,6H2,1H3,(H,13,15).
What are the key properties of 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol?
1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol has a molecular weight of 262.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)-2-(3-methyl-4-nitroanilino)ethanol is sourced from PubChem (CID 136559619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).