1-nitro-2-(4-nitrophenyl)ethanamine

C8H9N3O4 — CID 87584339

IUPAC1-nitro-2-(4-nitrophenyl)ethanamine
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4/c9-8(11(14)15)5-6-1-3-7(4-2-6)10(12)13/h1-4,8H,5,9H2
InChIKeyHHLXGHRMSJPBOX-UHFFFAOYSA-N
MW211.18 g/mol
LogP0.70
Rot. Bonds4

About 1-nitro-2-(4-nitrophenyl)ethanamine

1-nitro-2-(4-nitrophenyl)ethanamine (PubChem CID 87584339) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 1-nitro-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-nitro-2-(4-nitrophenyl)ethanamine
PubChem CID87584339
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name1-nitro-2-(4-nitrophenyl)ethanamine
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C8H9N3O4/c9-8(11(14)15)5-6-1-3-7(4-2-6)10(12)13/h1-4,8H,5,9H2
InChIKeyHHLXGHRMSJPBOX-UHFFFAOYSA-N
XLogP0.70
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-(2-fluorophenyl)-2-(4-nitrophenyl)ethanamine
CID 61079237

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(4-nitrophenyl)ethanamine?
The IUPAC name of 1-nitro-2-(4-nitrophenyl)ethanamine (CID 87584339) is 1-nitro-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 1-nitro-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for 1-nitro-2-(4-nitrophenyl)ethanamine is NC(Cc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(4-nitrophenyl)ethanamine?
The InChIKey is HHLXGHRMSJPBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c9-8(11(14)15)5-6-1-3-7(4-2-6)10(12)13/h1-4,8H,5,9H2.
What are the key properties of 1-nitro-2-(4-nitrophenyl)ethanamine?
1-nitro-2-(4-nitrophenyl)ethanamine has a molecular weight of 211.18 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 87584339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).