(2-nitrophenyl)-phenylmethanone;1H-pyrazole

C16H13N3O3 — CID 161134312

IUPAC(2-nitrophenyl)-phenylmethanone;1H-pyrazole
SMILESO=C(c1ccccc1)c1ccccc1[N+](=O)[O-].c1cn[nH]c1
InChIInChI=1S/C13H9NO3.C3H4N2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-4-5-3-1/h1-9H;1-3H,(H,4,5)
InChIKeyUMPCTZMFXSPUFZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.24
Rot. Bonds3

About (2-nitrophenyl)-phenylmethanone;1H-pyrazole

(2-nitrophenyl)-phenylmethanone;1H-pyrazole (PubChem CID 161134312) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2-nitrophenyl)-phenylmethanone;1H-pyrazole.

Molecular Properties

Compound Name(2-nitrophenyl)-phenylmethanone;1H-pyrazole
PubChem CID161134312
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name(2-nitrophenyl)-phenylmethanone;1H-pyrazole
SMILESO=C(c1ccccc1)c1ccccc1[N+](=O)[O-].c1cn[nH]c1
InChIInChI=1S/C13H9NO3.C3H4N2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-4-5-3-1/h1-9H;1-3H,(H,4,5)
InChIKeyUMPCTZMFXSPUFZ-UHFFFAOYSA-N
XLogP3.24
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.24
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

methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
(2-nitrophenyl)-phenylmethanone;1H-pyrrolo[3,2-b]pyridine
CID 174938031
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-phenylmethanone;1H-pyrazole?
The IUPAC name of (2-nitrophenyl)-phenylmethanone;1H-pyrazole (CID 161134312) is (2-nitrophenyl)-phenylmethanone;1H-pyrazole.
What is the SMILES notation for (2-nitrophenyl)-phenylmethanone;1H-pyrazole?
The canonical SMILES for (2-nitrophenyl)-phenylmethanone;1H-pyrazole is O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].c1cn[nH]c1.
What is the InChIKey of (2-nitrophenyl)-phenylmethanone;1H-pyrazole?
The InChIKey is UMPCTZMFXSPUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C3H4N2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-4-5-3-1/h1-9H;1-3H,(H,4,5).
What are the key properties of (2-nitrophenyl)-phenylmethanone;1H-pyrazole?
(2-nitrophenyl)-phenylmethanone;1H-pyrazole has a molecular weight of 295.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-phenylmethanone;1H-pyrazole is sourced from PubChem (CID 161134312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).