(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate

C20H19N3O4 — CID 7913025

IUPAC(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N3O4/c21-14-15-5-8-17(9-6-15)27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2
InChIKeyWCBLSQRUZBLXSG-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.07
Rot. Bonds4

About (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate

(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 7913025) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID7913025
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19N3O4/c21-14-15-5-8-17(9-6-15)27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2
InChIKeyWCBLSQRUZBLXSG-UHFFFAOYSA-N
XLogP4.07
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7921053
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate (CID 7913025) is (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate is N#Cc1ccc(OC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is WCBLSQRUZBLXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c21-14-15-5-8-17(9-6-15)27-20(24)16-7-10-18(19(13-16)23(25)26)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2.
What are the key properties of (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 365.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 7913025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).