1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol

C16H18BrN3O5 — CID 158478139

IUPAC1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
SMILESO=[N+]([O-])c1ccccc1CBr.O=[N+]([O-])c1ccccc1CNCCO
InChIInChI=1S/C9H12N2O3.C7H6BrNO2/c12-6-5-10-7-8-3-1-2-4-9(8)11(13)14;8-5-6-3-1-2-4-7(6)9(10)11/h1-4,10,12H,5-7H2;1-4H,5H2
InChIKeyHHEOWSCGWWVFCM-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.17
Rot. Bonds7

About 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol

1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol (PubChem CID 158478139) has the molecular formula C16H18BrN3O5 and a molecular weight of 412.24 g/mol. Its IUPAC name is 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol.

Molecular Properties

Compound Name1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
PubChem CID158478139
Molecular FormulaC16H18BrN3O5
Molecular Weight412.24 g/mol
Exact Mass411.04
IUPAC Name1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
SMILESO=[N+]([O-])c1ccccc1CBr.O=[N+]([O-])c1ccccc1CNCCO
InChIInChI=1S/C9H12N2O3.C7H6BrNO2/c12-6-5-10-7-8-3-1-2-4-9(8)11(13)14;8-5-6-3-1-2-4-7(6)9(10)11/h1-4,10,12H,5-7H2;1-4H,5H2
InChIKeyHHEOWSCGWWVFCM-UHFFFAOYSA-N
XLogP3.17
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol
CID 162244547
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol?
The IUPAC name of 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol (CID 158478139) is 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol.
What is the SMILES notation for 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol?
The canonical SMILES for 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol is O=[N+]([O-])c1ccccc1CBr.O=[N+]([O-])c1ccccc1CNCCO.
What is the InChIKey of 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol?
The InChIKey is HHEOWSCGWWVFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.C7H6BrNO2/c12-6-5-10-7-8-3-1-2-4-9(8)11(13)14;8-5-6-3-1-2-4-7(6)9(10)11/h1-4,10,12H,5-7H2;1-4H,5H2.
What are the key properties of 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol?
1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol has a molecular weight of 412.24 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol is sourced from PubChem (CID 158478139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).