N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide

C19H17Cl2N3O6 — CID 60573341

IUPACN-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide
SMILESO=C(NCC1(c2ccc(Cl)cc2Cl)CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17Cl2N3O6/c20-13-1-2-16(17(21)9-13)19(3-5-30-6-4-19)11-22-18(25)12-7-14(23(26)27)10-15(8-12)24(28)29/h1-2,7-10H,3-6,11H2,(H,22,25)
InChIKeyWVJAFDVREITRAN-UHFFFAOYSA-N
MW454.27 g/mol
LogP4.29
Rot. Bonds6

About N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide

N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide (PubChem CID 60573341) has the molecular formula C19H17Cl2N3O6 and a molecular weight of 454.27 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide
PubChem CID60573341
Molecular FormulaC19H17Cl2N3O6
Molecular Weight454.27 g/mol
Exact Mass453.05
IUPAC NameN-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide
SMILESO=C(NCC1(c2ccc(Cl)cc2Cl)CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H17Cl2N3O6/c20-13-1-2-16(17(21)9-13)19(3-5-30-6-4-19)11-22-18(25)12-7-14(23(26)27)10-15(8-12)24(28)29/h1-2,7-10H,3-6,11H2,(H,22,25)
InChIKeyWVJAFDVREITRAN-UHFFFAOYSA-N
XLogP4.29
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904192
4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
CID 119124160
N-[2-[[4-(4-chlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 60573282
N-[2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]-2-oxoethyl]butanamide
CID 86833800
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 71886523
2-amino-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 120987373
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-5-nitrobenzamide
CID 104630621
(2R,3S)-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-methylmorpholine-3-carboxamide
CID 120927859
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
3-chloro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449405
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-nitrobenzamide
CID 79037452
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide (CID 60573341) is N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide is O=C(NCC1(c2ccc(Cl)cc2Cl)CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide?
The InChIKey is WVJAFDVREITRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O6/c20-13-1-2-16(17(21)9-13)19(3-5-30-6-4-19)11-22-18(25)12-7-14(23(26)27)10-15(8-12)24(28)29/h1-2,7-10H,3-6,11H2,(H,22,25).
What are the key properties of N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide?
N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide has a molecular weight of 454.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 60573341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).