2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione

C24H22N4O6 — CID 162171519

IUPAC2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
SMILESNCCc1cccc([N+](=O)[O-])c1.O=C1c2ccccc2C(=O)N1CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4.C8H10N2O2/c19-15-13-6-1-2-7-14(13)16(20)17(15)9-8-11-4-3-5-12(10-11)18(21)22;9-5-4-7-2-1-3-8(6-7)10(11)12/h1-7,10H,8-9H2;1-3,6H,4-5,9H2
InChIKeyZNVXRXBJCGZJDU-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.53
Rot. Bonds7

About 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione

2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione (PubChem CID 162171519) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
PubChem CID162171519
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione
SMILESNCCc1cccc([N+](=O)[O-])c1.O=C1c2ccccc2C(=O)N1CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O4.C8H10N2O2/c19-15-13-6-1-2-7-14(13)16(20)17(15)9-8-11-4-3-5-12(10-11)18(21)22;9-5-4-7-2-1-3-8(6-7)10(11)12/h1-7,10H,8-9H2;1-3,6H,4-5,9H2
InChIKeyZNVXRXBJCGZJDU-UHFFFAOYSA-N
XLogP3.53
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminophenyl)ethyl]isoindole-1,3-dione
CID 67219583
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-[2-(4-aminophenyl)ethyl]isoindole-1,3-dione
CID 10849371
2-[6-[2-[methyl-[(3-nitrophenyl)methyl]amino]ethoxy]hexyl]isoindole-1,3-dione
CID 67453315
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
8-[2-[2-[4-[3-(2-aminoethyl)phenyl]phenyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-3-(2-phenylethyl)-3,7-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167210685
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 1177159
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione (CID 162171519) is 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione is NCCc1cccc([N+](=O)[O-])c1.O=C1c2ccccc2C(=O)N1CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione?
The InChIKey is ZNVXRXBJCGZJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4.C8H10N2O2/c19-15-13-6-1-2-7-14(13)16(20)17(15)9-8-11-4-3-5-12(10-11)18(21)22;9-5-4-7-2-1-3-8(6-7)10(11)12/h1-7,10H,8-9H2;1-3,6H,4-5,9H2.
What are the key properties of 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione?
2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione has a molecular weight of 462.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)ethanamine;2-[2-(3-nitrophenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 162171519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).