1-(4-amino-3-nitrophenyl)ethanone

C8H8N2O3 — CID 11586389

IUPAC1-(4-amino-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3
InChIKeyVEIXVSPCPGWULB-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.38
Rot. Bonds2

About 1-(4-amino-3-nitrophenyl)ethanone

1-(4-amino-3-nitrophenyl)ethanone (PubChem CID 11586389) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1-(4-amino-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-nitrophenyl)ethanone
PubChem CID11586389
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name1-(4-amino-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3
InChIKeyVEIXVSPCPGWULB-UHFFFAOYSA-N
XLogP1.38
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-nitrophenyl)ethanone?
The IUPAC name of 1-(4-amino-3-nitrophenyl)ethanone (CID 11586389) is 1-(4-amino-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-nitrophenyl)ethanone is CC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-amino-3-nitrophenyl)ethanone?
The InChIKey is VEIXVSPCPGWULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,9H2,1H3.
What are the key properties of 1-(4-amino-3-nitrophenyl)ethanone?
1-(4-amino-3-nitrophenyl)ethanone has a molecular weight of 180.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-nitrophenyl)ethanone is sourced from PubChem (CID 11586389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).