[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone

C25H19N5O9 — CID 4520790

IUPAC[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H19N5O9/c31-23(16-1-7-20(8-2-16)28(34)35)19-13-26(24(32)17-3-9-21(10-4-17)29(36)37)15-27(14-19)25(33)18-5-11-22(12-6-18)30(38)39/h1-12,19H,13-15H2
InChIKeyJUARVQCLQVFNNW-UHFFFAOYSA-N
MW533.45 g/mol
LogP3.47
Rot. Bonds7

About [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone

[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone (PubChem CID 4520790) has the molecular formula C25H19N5O9 and a molecular weight of 533.45 g/mol. Its IUPAC name is [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
PubChem CID4520790
Molecular FormulaC25H19N5O9
Molecular Weight533.45 g/mol
Exact Mass533.12
IUPAC Name[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C25H19N5O9/c31-23(16-1-7-20(8-2-16)28(34)35)19-13-26(24(32)17-3-9-21(10-4-17)29(36)37)15-27(14-19)25(33)18-5-11-22(12-6-18)30(38)39/h1-12,19H,13-15H2
InChIKeyJUARVQCLQVFNNW-UHFFFAOYSA-N
XLogP3.47
TPSA187.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
N-[1-(4-nitrobenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 2817993
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
(4-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 47432382
[(2S)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168315

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone (CID 4520790) is [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)C1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone?
The InChIKey is JUARVQCLQVFNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O9/c31-23(16-1-7-20(8-2-16)28(34)35)19-13-26(24(32)17-3-9-21(10-4-17)29(36)37)15-27(14-19)25(33)18-5-11-22(12-6-18)30(38)39/h1-12,19H,13-15H2.
What are the key properties of [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone?
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone has a molecular weight of 533.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 4520790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).