azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone

C19H19ClN2O4 — CID 1313575

IUPACazepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCCCCC1
InChIInChI=1S/C19H19ClN2O4/c20-17-13-15(22(24)25)7-10-18(17)26-16-8-5-14(6-9-16)19(23)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12H2
InChIKeyRWJVDMJOUZOKNO-UHFFFAOYSA-N
MW374.82 g/mol
LogP5.06
Rot. Bonds4

About azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone

azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone (PubChem CID 1313575) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
PubChem CID1313575
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Nameazepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
SMILESO=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCCCCC1
InChIInChI=1S/C19H19ClN2O4/c20-17-13-15(22(24)25)7-10-18(17)26-16-8-5-14(6-9-16)19(23)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12H2
InChIKeyRWJVDMJOUZOKNO-UHFFFAOYSA-N
XLogP5.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.82
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
CID 132771528
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
N-[[4-(2-chloro-4-nitrophenoxy)phenyl]methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 3702903
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 133301707
4-(2-chloro-4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1303423
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone?
The IUPAC name of azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone (CID 1313575) is azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone is O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone?
The InChIKey is RWJVDMJOUZOKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c20-17-13-15(22(24)25)7-10-18(17)26-16-8-5-14(6-9-16)19(23)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12H2.
What are the key properties of azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone?
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone has a molecular weight of 374.82 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone is sourced from PubChem (CID 1313575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).