(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone

C19H20N2O3 — CID 90608457

IUPAC(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H20N2O3/c22-19(16-10-6-11-18(13-16)21(23)24)20-12-5-4-9-17(14-20)15-7-2-1-3-8-15/h1-3,6-8,10-11,13,17H,4-5,9,12,14H2
InChIKeyAEJHMEARQSCUEX-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.00
Rot. Bonds3

About (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone

(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone (PubChem CID 90608457) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
PubChem CID90608457
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H20N2O3/c22-19(16-10-6-11-18(13-16)21(23)24)20-12-5-4-9-17(14-20)15-7-2-1-3-8-15/h1-3,6-8,10-11,13,17H,4-5,9,12,14H2
InChIKeyAEJHMEARQSCUEX-UHFFFAOYSA-N
XLogP4.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42932421
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
CID 1423174
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
The IUPAC name of (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone (CID 90608457) is (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone.
What is the SMILES notation for (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
The canonical SMILES for (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
The InChIKey is AEJHMEARQSCUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-19(16-10-6-11-18(13-16)21(23)24)20-12-5-4-9-17(14-20)15-7-2-1-3-8-15/h1-3,6-8,10-11,13,17H,4-5,9,12,14H2.
What are the key properties of (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone has a molecular weight of 324.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-(3-phenylazepan-1-yl)methanone is sourced from PubChem (CID 90608457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).