(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid

C16H13NO6 — CID 174621334

IUPAC(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C3H4O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2(4)3(5)6/h1-9H;1H3,(H,5,6)
InChIKeyQFFXEWMIKQCUMI-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.49
Rot. Bonds4

About (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid

(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid (PubChem CID 174621334) has the molecular formula C16H13NO6 and a molecular weight of 315.28 g/mol. Its IUPAC name is (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid.

Molecular Properties

Compound Name(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
PubChem CID174621334
Molecular FormulaC16H13NO6
Molecular Weight315.28 g/mol
Exact Mass315.07
IUPAC Name(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C3H4O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2(4)3(5)6/h1-9H;1H3,(H,5,6)
InChIKeyQFFXEWMIKQCUMI-UHFFFAOYSA-N
XLogP2.49
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
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 (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid?
The IUPAC name of (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid (CID 174621334) is (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid.
What is the SMILES notation for (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid?
The canonical SMILES for (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid is CC(=O)C(=O)O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid?
The InChIKey is QFFXEWMIKQCUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C3H4O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2(4)3(5)6/h1-9H;1H3,(H,5,6).
What are the key properties of (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid?
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid has a molecular weight of 315.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid is sourced from PubChem (CID 174621334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).