2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile

C23H22BrN5O9 — CID 160596456

IUPAC2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])ccc1O.NCCc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1ccc(O)c(CBr)c1
InChIInChI=1S/C8H10N2O3.C8H6N2O3.C7H6BrNO3/c2*9-4-3-6-5-7(10(12)13)1-2-8(6)11;8-4-5-3-6(9(11)12)1-2-7(5)10/h1-2,5,11H,3-4,9H2;1-2,5,11H,3H2;1-3,10H,4H2
InChIKeyRDRWPXBTLWPOMC-UHFFFAOYSA-N
MW592.36 g/mol
LogP4.36
Rot. Bonds7

About 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile

2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile (PubChem CID 160596456) has the molecular formula C23H22BrN5O9 and a molecular weight of 592.36 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile
PubChem CID160596456
Molecular FormulaC23H22BrN5O9
Molecular Weight592.36 g/mol
Exact Mass591.06
IUPAC Name2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile
SMILESN#CCc1cc([N+](=O)[O-])ccc1O.NCCc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1ccc(O)c(CBr)c1
InChIInChI=1S/C8H10N2O3.C8H6N2O3.C7H6BrNO3/c2*9-4-3-6-5-7(10(12)13)1-2-8(6)11;8-4-5-3-6(9(11)12)1-2-7(5)10/h1-2,5,11H,3-4,9H2;1-2,5,11H,3H2;1-3,10H,4H2
InChIKeyRDRWPXBTLWPOMC-UHFFFAOYSA-N
XLogP4.36
TPSA239.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.36
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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

2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
CID 171007184
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile (CID 160596456) is 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile is N#CCc1cc([N+](=O)[O-])ccc1O.NCCc1cc([N+](=O)[O-])ccc1O.O=[N+]([O-])c1ccc(O)c(CBr)c1.
What is the InChIKey of 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile?
The InChIKey is RDRWPXBTLWPOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C8H6N2O3.C7H6BrNO3/c2*9-4-3-6-5-7(10(12)13)1-2-8(6)11;8-4-5-3-6(9(11)12)1-2-7(5)10/h1-2,5,11H,3-4,9H2;1-2,5,11H,3H2;1-3,10H,4H2.
What are the key properties of 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile?
2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile has a molecular weight of 592.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile is sourced from PubChem (CID 160596456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).