2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene

C13H9ClN2O5 — CID 78977048

IUPAC2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C13H9ClN2O5/c14-12-7-11(5-6-13(12)16(19)20)21-8-9-1-3-10(4-2-9)15(17)18/h1-7H,8H2
InChIKeyIICKVLJYNMZXCY-UHFFFAOYSA-N
MW308.68 g/mol
LogP3.74
Rot. Bonds5

About 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene

2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene (PubChem CID 78977048) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
PubChem CID78977048
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C13H9ClN2O5/c14-12-7-11(5-6-13(12)16(19)20)21-8-9-1-3-10(4-2-9)15(17)18/h1-7H,8H2
InChIKeyIICKVLJYNMZXCY-UHFFFAOYSA-N
XLogP3.74
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 53.74
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'}

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Related Compounds

2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
5-[(3-chloro-4-nitrophenoxy)methyl]furan-2-carbohydrazide
CID 63570004
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene?
The IUPAC name of 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene (CID 78977048) is 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene?
The canonical SMILES for 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccc(COc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene?
The InChIKey is IICKVLJYNMZXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c14-12-7-11(5-6-13(12)16(19)20)21-8-9-1-3-10(4-2-9)15(17)18/h1-7H,8H2.
What are the key properties of 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene?
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene has a molecular weight of 308.68 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 78977048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).