(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate

C20H15NO6 — CID 174458714

IUPAC(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
SMILESO=C(O)Oc1ccccc1.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C7H6O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;8-7(9)10-6-4-2-1-3-5-6/h1-9H;1-5H,(H,8,9)
InChIKeyULBQWRDQFUONCX-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.57
Rot. Bonds4

About (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate

(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate (PubChem CID 174458714) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate.

Molecular Properties

Compound Name(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
PubChem CID174458714
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
SMILESO=C(O)Oc1ccccc1.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C7H6O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;8-7(9)10-6-4-2-1-3-5-6/h1-9H;1-5H,(H,8,9)
InChIKeyULBQWRDQFUONCX-UHFFFAOYSA-N
XLogP4.57
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
(2-nitrophenyl)-phenylmethanone;1H-pyrazole
CID 161134312
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate?
The IUPAC name of (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate (CID 174458714) is (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate.
What is the SMILES notation for (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate?
The canonical SMILES for (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate is O=C(O)Oc1ccccc1.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate?
The InChIKey is ULBQWRDQFUONCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C7H6O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;8-7(9)10-6-4-2-1-3-5-6/h1-9H;1-5H,(H,8,9).
What are the key properties of (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate?
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate has a molecular weight of 365.34 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate is sourced from PubChem (CID 174458714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).