(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate

C20H21ClN2O4 — CID 7921053

IUPAC(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H21ClN2O4/c1-14-6-8-16(21)19(12-14)27-20(24)15-7-9-17(18(13-15)23(25)26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyZSUMSDAJFSEQNK-UHFFFAOYSA-N
MW388.85 g/mol
LogP5.16
Rot. Bonds4

About (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate

(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 7921053) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID7921053
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
SMILESCc1ccc(Cl)c(OC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H21ClN2O4/c1-14-6-8-16(21)19(12-14)27-20(24)15-7-9-17(18(13-15)23(25)26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyZSUMSDAJFSEQNK-UHFFFAOYSA-N
XLogP5.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857880
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7378803
(4-nitrophenyl)methyl 4-(azepan-1-yl)-3-nitrobenzoate
CID 3416558
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate (CID 7921053) is (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate is Cc1ccc(Cl)c(OC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is ZSUMSDAJFSEQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-14-6-8-16(21)19(12-14)27-20(24)15-7-9-17(18(13-15)23(25)26)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate?
(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 388.85 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 7921053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).