1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone

C12H14N2O3 — CID 22769065

IUPAC1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])c1ccccc1NCC1CC1
InChIInChI=1S/C12H14N2O3/c15-12(8-14(16)17)10-3-1-2-4-11(10)13-7-9-5-6-9/h1-4,9,13H,5-8H2
InChIKeyKTKSCTXLIIQJIY-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone

1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone (PubChem CID 22769065) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone.

Molecular Properties

Compound Name1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone
PubChem CID22769065
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone
SMILESO=C(C[N+](=O)[O-])c1ccccc1NCC1CC1
InChIInChI=1S/C12H14N2O3/c15-12(8-14(16)17)10-3-1-2-4-11(10)13-7-9-5-6-9/h1-4,9,13H,5-8H2
InChIKeyKTKSCTXLIIQJIY-UHFFFAOYSA-N
XLogP1.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone?
The IUPAC name of 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone (CID 22769065) is 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone.
What is the SMILES notation for 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone?
The canonical SMILES for 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone is O=C(C[N+](=O)[O-])c1ccccc1NCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone?
The InChIKey is KTKSCTXLIIQJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(8-14(16)17)10-3-1-2-4-11(10)13-7-9-5-6-9/h1-4,9,13H,5-8H2.
What are the key properties of 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone?
1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone has a molecular weight of 234.25 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethylamino)phenyl]-2-nitroethanone is sourced from PubChem (CID 22769065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).