(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate

C29H37NO15Pu-4 — CID 160736734

IUPAC(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
SMILESCCCOC(=O)[O-].CCCOC(=O)[O-].CCCOC(=O)[O-].CCCOC(=O)[O-].O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Pu]
InChIInChI=1S/C13H9NO3.4C4H8O3.Pu/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;4*1-2-3-7-4(5)6;/h1-9H;4*2-3H2,1H3,(H,5,6);/p-4
InChIKeyBKSMEHIIJJSEGX-UHFFFAOYSA-J
MW883.61 g/mol
LogP1.85
Rot. Bonds11

About (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate

(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate (PubChem CID 160736734) has the molecular formula C29H37NO15Pu-4 and a molecular weight of 883.61 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
PubChem CID160736734
Molecular FormulaC29H37NO15Pu-4
Molecular Weight883.61 g/mol
Exact Mass877.27
IUPAC Name(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
SMILESCCCOC(=O)[O-].CCCOC(=O)[O-].CCCOC(=O)[O-].CCCOC(=O)[O-].O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Pu]
InChIInChI=1S/C13H9NO3.4C4H8O3.Pu/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;4*1-2-3-7-4(5)6;/h1-9H;4*2-3H2,1H3,(H,5,6);/p-4
InChIKeyBKSMEHIIJJSEGX-UHFFFAOYSA-J
XLogP1.85
TPSA257.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.61
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate (CID 160736734) is (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate is CCCOC(=O)[O-].CCCOC(=O)[O-].CCCOC(=O)[O-].CCCOC(=O)[O-].O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Pu].
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate?
The InChIKey is BKSMEHIIJJSEGX-UHFFFAOYSA-J. The full InChI is InChI=1S/C13H9NO3.4C4H8O3.Pu/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;4*1-2-3-7-4(5)6;/h1-9H;4*2-3H2,1H3,(H,5,6);/p-4.
What are the key properties of (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate?
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate has a molecular weight of 883.61 g/mol, XLogP of 1.85, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate is sourced from PubChem (CID 160736734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).