(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate

C20H21N3O6 — CID 3416558

IUPAC(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c24-20(29-14-15-5-8-17(9-6-15)22(25)26)16-7-10-18(19(13-16)23(27)28)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12,14H2
InChIKeyOAMMYZXAXHNSLX-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.24
Rot. Bonds6

About (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate

(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 3416558) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID3416558
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c24-20(29-14-15-5-8-17(9-6-15)22(25)26)16-7-10-18(19(13-16)23(27)28)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12,14H2
InChIKeyOAMMYZXAXHNSLX-UHFFFAOYSA-N
XLogP4.24
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 23797040
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(4-ethylphenyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3536811
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
(4-methoxycarbonylphenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837320
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782149

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate (CID 3416558) is (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is OAMMYZXAXHNSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-20(29-14-15-5-8-17(9-6-15)22(25)26)16-7-10-18(19(13-16)23(27)28)21-11-3-1-2-4-12-21/h5-10,13H,1-4,11-12,14H2.
What are the key properties of (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate?
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 399.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 3416558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).