methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate

C18H24ClN3O5 — CID 133394172

IUPACmethyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCCN(C3CCOCC3)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O5/c1-26-18(23)14-11-17(22(24)25)16(12-15(14)19)21-6-2-5-20(7-8-21)13-3-9-27-10-4-13/h11-13H,2-10H2,1H3
InChIKeyHKZMZZYWJNWHQG-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate

methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate (PubChem CID 133394172) has the molecular formula C18H24ClN3O5 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
PubChem CID133394172
Molecular FormulaC18H24ClN3O5
Molecular Weight397.86 g/mol
Exact Mass397.14
IUPAC Namemethyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCCN(C3CCOCC3)CC2)cc1Cl
InChIInChI=1S/C18H24ClN3O5/c1-26-18(23)14-11-17(22(24)25)16(12-15(14)19)21-6-2-5-20(7-8-21)13-3-9-27-10-4-13/h11-13H,2-10H2,1H3
InChIKeyHKZMZZYWJNWHQG-UHFFFAOYSA-N
XLogP2.73
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.73
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

methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate (CID 133394172) is methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCCN(C3CCOCC3)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate?
The InChIKey is HKZMZZYWJNWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O5/c1-26-18(23)14-11-17(22(24)25)16(12-15(14)19)21-6-2-5-20(7-8-21)13-3-9-27-10-4-13/h11-13H,2-10H2,1H3.
What are the key properties of methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate?
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate has a molecular weight of 397.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate is sourced from PubChem (CID 133394172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).