acetic acid;(2-nitrophenyl)-phenylmethanone

C15H13NO5 — CID 172806545

IUPACacetic acid;(2-nitrophenyl)-phenylmethanone
SMILESCC(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C2H4O2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2(3)4/h1-9H;1H3,(H,3,4)
InChIKeyROZMSHLLVUDDIO-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.92
Rot. Bonds3

About acetic acid;(2-nitrophenyl)-phenylmethanone

acetic acid;(2-nitrophenyl)-phenylmethanone (PubChem CID 172806545) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is acetic acid;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Nameacetic acid;(2-nitrophenyl)-phenylmethanone
PubChem CID172806545
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Nameacetic acid;(2-nitrophenyl)-phenylmethanone
SMILESCC(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C2H4O2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2(3)4/h1-9H;1H3,(H,3,4)
InChIKeyROZMSHLLVUDDIO-UHFFFAOYSA-N
XLogP2.92
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.92
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

(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
acetamide;(4-chlorophenyl)-(2-nitrophenyl)methanone
CID 70358542
(2-nitrophenyl)-phenylmethanone;1H-pyrazole
CID 161134312

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of acetic acid;(2-nitrophenyl)-phenylmethanone (CID 172806545) is acetic acid;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for acetic acid;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for acetic acid;(2-nitrophenyl)-phenylmethanone is CC(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of acetic acid;(2-nitrophenyl)-phenylmethanone?
The InChIKey is ROZMSHLLVUDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C2H4O2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2(3)4/h1-9H;1H3,(H,3,4).
What are the key properties of acetic acid;(2-nitrophenyl)-phenylmethanone?
acetic acid;(2-nitrophenyl)-phenylmethanone has a molecular weight of 287.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 172806545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).