4-(2-iminoethyl)-2-nitrophenol

C8H8N2O3 — CID 59095525

IUPAC4-(2-iminoethyl)-2-nitrophenol
SMILES[H]/N=C/Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,4-5,9,11H,3H2/b9-4+
InChIKeyKNICJFDNJFAZTK-RUDMXATFSA-N
MW180.16 g/mol
LogP1.49
Rot. Bonds3

About 4-(2-iminoethyl)-2-nitrophenol

4-(2-iminoethyl)-2-nitrophenol (PubChem CID 59095525) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-(2-iminoethyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(2-iminoethyl)-2-nitrophenol
PubChem CID59095525
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name4-(2-iminoethyl)-2-nitrophenol
SMILES[H]/N=C/Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,4-5,9,11H,3H2/b9-4+
InChIKeyKNICJFDNJFAZTK-RUDMXATFSA-N
XLogP1.49
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
2-(4-hydroxy-3-nitrophenyl)ethanesulfinic acid
CID 54385439
azane;2,4-dinitrophenol;hydrate
CID 174664401
2-nitro-4-octadecylphenol
CID 19847264
4-hydroxy-3-nitrobenzaldehyde
CID 18169
2-nitro-4-[2-(trifluoromethylamino)ethyl]phenol
CID 150742399
formamide;2-nitrophenol
CID 20538790
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426

Frequently Asked Questions

What is the IUPAC name of 4-(2-iminoethyl)-2-nitrophenol?
The IUPAC name of 4-(2-iminoethyl)-2-nitrophenol (CID 59095525) is 4-(2-iminoethyl)-2-nitrophenol.
What is the SMILES notation for 4-(2-iminoethyl)-2-nitrophenol?
The canonical SMILES for 4-(2-iminoethyl)-2-nitrophenol is [H]/N=C/Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-iminoethyl)-2-nitrophenol?
The InChIKey is KNICJFDNJFAZTK-RUDMXATFSA-N. The full InChI is InChI=1S/C8H8N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,4-5,9,11H,3H2/b9-4+.
What are the key properties of 4-(2-iminoethyl)-2-nitrophenol?
4-(2-iminoethyl)-2-nitrophenol has a molecular weight of 180.16 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iminoethyl)-2-nitrophenol is sourced from PubChem (CID 59095525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).