5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione

C12H10N4O7 — CID 71372442

IUPAC5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H10N4O7/c1-2-12(9(17)13-11(19)14-10(12)18)6-3-4-7(15(20)21)8(5-6)16(22)23/h3-5H,2H2,1H3,(H2,13,14,17,18,19)
InChIKeyAMFTWXSQTORDRK-UHFFFAOYSA-N
MW322.23 g/mol
LogP0.52
Rot. Bonds4

About 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione

5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 71372442) has the molecular formula C12H10N4O7 and a molecular weight of 322.23 g/mol. Its IUPAC name is 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID71372442
Molecular FormulaC12H10N4O7
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC Name5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC1(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H10N4O7/c1-2-12(9(17)13-11(19)14-10(12)18)6-3-4-7(15(20)21)8(5-6)16(22)23/h3-5H,2H2,1H3,(H2,13,14,17,18,19)
InChIKeyAMFTWXSQTORDRK-UHFFFAOYSA-N
XLogP0.52
TPSA161.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

5-ethyl-5-(4-methoxy-3-nitrophenyl)imidazolidine-2,4-dione
CID 82098446
3-ethyl-3-(4-nitrophenyl)pyrrolidin-2-one
CID 118347838
N,N-diethylethanamine;3,4-dinitrophenol
CID 71360717
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
ethane;5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 144913262
(5E)-5-[[5-(2-ethoxyethoxy)-2-nitrophenyl]methylidene]imidazolidine-2,4-dione
CID 70414385
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
2-ethyl-5-nitro-1H-pyrimidin-6-one
CID 70322533
5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoic acid
CID 70414611
2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid
CID 69324561
ethyl 5-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]pentanoate
CID 70415098
5-methyl-3-nitro-6-propyl-1H-pyridin-2-one
CID 59140005

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione (CID 71372442) is 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione is CCC1(c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is AMFTWXSQTORDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O7/c1-2-12(9(17)13-11(19)14-10(12)18)6-3-4-7(15(20)21)8(5-6)16(22)23/h3-5H,2H2,1H3,(H2,13,14,17,18,19).
What are the key properties of 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione?
5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 322.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71372442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).