(4-nitrophenyl)-phenylmethanone;propan-2-ol

C16H17NO4 — CID 174454674

IUPAC(4-nitrophenyl)-phenylmethanone;propan-2-ol
SMILESCC(C)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C3H8O/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-3(2)4/h1-9H;3-4H,1-2H3
InChIKeyLREURNHVSBRNQF-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.21
Rot. Bonds3

About (4-nitrophenyl)-phenylmethanone;propan-2-ol

(4-nitrophenyl)-phenylmethanone;propan-2-ol (PubChem CID 174454674) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;propan-2-ol.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;propan-2-ol
PubChem CID174454674
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(4-nitrophenyl)-phenylmethanone;propan-2-ol
SMILESCC(C)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C3H8O/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-3(2)4/h1-9H;3-4H,1-2H3
InChIKeyLREURNHVSBRNQF-UHFFFAOYSA-N
XLogP3.21
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.21
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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Related Compounds

acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
CID 174426591
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone
CID 157315680
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
chloro-[chloro(difluoro)methyl]sulfanyl-difluoromethane;(4-nitrophenyl)-phenylmethanone
CID 174813783
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;propan-2-ol?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;propan-2-ol (CID 174454674) is (4-nitrophenyl)-phenylmethanone;propan-2-ol.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;propan-2-ol?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;propan-2-ol is CC(C)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;propan-2-ol?
The InChIKey is LREURNHVSBRNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C3H8O/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-3(2)4/h1-9H;3-4H,1-2H3.
What are the key properties of (4-nitrophenyl)-phenylmethanone;propan-2-ol?
(4-nitrophenyl)-phenylmethanone;propan-2-ol has a molecular weight of 287.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;propan-2-ol is sourced from PubChem (CID 174454674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).