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

C19H19ClN2O3 — CID 90608463

IUPAC(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H19ClN2O3/c20-17-10-9-15(12-18(17)22(24)25)19(23)21-11-5-4-8-16(13-21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2
InChIKeyFYWUIFMLBUOESK-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.66
Rot. Bonds3

About (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone

(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone (PubChem CID 90608463) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
PubChem CID90608463
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H19ClN2O3/c20-17-10-9-15(12-18(17)22(24)25)19(23)21-11-5-4-8-16(13-21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2
InChIKeyFYWUIFMLBUOESK-UHFFFAOYSA-N
XLogP4.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.66
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

(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
(4-chloro-3-nitrophenyl)-(4-cyclopropyl-2-phenylpiperazin-1-yl)methanone
CID 90566740
(3-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608444
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
(4-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 6941661
(4-morpholin-4-ylphenyl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 129355029

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone (CID 90608463) is (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
The InChIKey is FYWUIFMLBUOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-17-10-9-15(12-18(17)22(24)25)19(23)21-11-5-4-8-16(13-21)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,16H,4-5,8,11,13H2.
What are the key properties of (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone?
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone has a molecular weight of 358.83 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone is sourced from PubChem (CID 90608463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).