[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone

C19H19N3O5 — CID 3364898

IUPAC[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-19(14-5-8-16(9-6-14)21(24)25)15-7-10-17(18(13-15)22(26)27)20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12H2
InChIKeyWRQMEPRYCRUMPW-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.11
Rot. Bonds5

About [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone

[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone (PubChem CID 3364898) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
PubChem CID3364898
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c23-19(14-5-8-16(9-6-14)21(24)25)15-7-10-17(18(13-15)22(26)27)20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12H2
InChIKeyWRQMEPRYCRUMPW-UHFFFAOYSA-N
XLogP4.11
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17104210
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935316
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone (CID 3364898) is [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone?
The InChIKey is WRQMEPRYCRUMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-19(14-5-8-16(9-6-14)21(24)25)15-7-10-17(18(13-15)22(26)27)20-11-3-1-2-4-12-20/h5-10,13H,1-4,11-12H2.
What are the key properties of [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone?
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone has a molecular weight of 369.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3364898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).