bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone

C17H18N4O7 — CID 151369958

IUPACbis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(NCCO)c([N+](=O)[O-])c1)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O7/c22-7-5-18-13-3-1-11(9-15(13)20(25)26)17(24)12-2-4-14(19-6-8-23)16(10-12)21(27)28/h1-4,9-10,18-19,22-23H,5-8H2
InChIKeyOQFOUOOODZCQPY-UHFFFAOYSA-N
MW390.35 g/mol
LogP1.54
Rot. Bonds10

About bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone

bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone (PubChem CID 151369958) has the molecular formula C17H18N4O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Namebis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
PubChem CID151369958
Molecular FormulaC17H18N4O7
Molecular Weight390.35 g/mol
Exact Mass390.12
IUPAC Namebis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
SMILESO=C(c1ccc(NCCO)c([N+](=O)[O-])c1)c1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O7/c22-7-5-18-13-3-1-11(9-15(13)20(25)26)17(24)12-2-4-14(19-6-8-23)16(10-12)21(27)28/h1-4,9-10,18-19,22-23H,5-8H2
InChIKeyOQFOUOOODZCQPY-UHFFFAOYSA-N
XLogP1.54
TPSA167.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
N-[(3-chlorophenyl)methyl]-4-(2-hydroxyethylamino)-3-nitrobenzamide
CID 9323987
2-[4-(2-methoxyethoxy)-2-nitroanilino]ethanol
CID 19851150
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone?
The IUPAC name of bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone (CID 151369958) is bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone?
The canonical SMILES for bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone is O=C(c1ccc(NCCO)c([N+](=O)[O-])c1)c1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone?
The InChIKey is OQFOUOOODZCQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7/c22-7-5-18-13-3-1-11(9-15(13)20(25)26)17(24)12-2-4-14(19-6-8-23)16(10-12)21(27)28/h1-4,9-10,18-19,22-23H,5-8H2.
What are the key properties of bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone?
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone has a molecular weight of 390.35 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 151369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).