[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone

C20H23NO3 — CID 4052583

IUPAC[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone
SMILESCCC(C)([N+](=O)[O-])C(C)(C)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-5-20(4,21(23)24)19(2,3)17-13-11-16(12-14-17)18(22)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3
InChIKeyQMKCRAPASOFFPS-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.64
Rot. Bonds6

About [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone

[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone (PubChem CID 4052583) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone
PubChem CID4052583
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone
SMILESCCC(C)([N+](=O)[O-])C(C)(C)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-5-20(4,21(23)24)19(2,3)17-13-11-16(12-14-17)18(22)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3
InChIKeyQMKCRAPASOFFPS-UHFFFAOYSA-N
XLogP4.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.64
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 [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone?
The IUPAC name of [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone (CID 4052583) is [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone?
The canonical SMILES for [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone is CCC(C)([N+](=O)[O-])C(C)(C)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone?
The InChIKey is QMKCRAPASOFFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-20(4,21(23)24)19(2,3)17-13-11-16(12-14-17)18(22)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3.
What are the key properties of [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone?
[4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone has a molecular weight of 325.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethyl-3-nitropentan-2-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 4052583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).