2-nitro-1-phenylpropan-1-one

C9H9NO3 — CID 4563568

IUPAC2-nitro-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPTUMFHSUFORVRK-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.53
Rot. Bonds3

About 2-nitro-1-phenylpropan-1-one

2-nitro-1-phenylpropan-1-one (PubChem CID 4563568) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-nitro-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-nitro-1-phenylpropan-1-one
PubChem CID4563568
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-nitro-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPTUMFHSUFORVRK-UHFFFAOYSA-N
XLogP1.53
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-nitro-1-phenylpropan-1-one?
The IUPAC name of 2-nitro-1-phenylpropan-1-one (CID 4563568) is 2-nitro-1-phenylpropan-1-one.
What is the SMILES notation for 2-nitro-1-phenylpropan-1-one?
The canonical SMILES for 2-nitro-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-phenylpropan-1-one?
The InChIKey is PTUMFHSUFORVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-nitro-1-phenylpropan-1-one?
2-nitro-1-phenylpropan-1-one has a molecular weight of 179.18 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-phenylpropan-1-one is sourced from PubChem (CID 4563568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).