1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene

C20H17ClNO5P — CID 135034745

IUPAC1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H17ClNO5P/c21-19-14-8-7-13-18(19)20(15-22(23)24)28(25,26-16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,20H,15H2
InChIKeyVZTGXVNHXXQVBX-UHFFFAOYSA-N
MW417.79 g/mol
LogP6.01
Rot. Bonds8

About 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene

1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene (PubChem CID 135034745) has the molecular formula C20H17ClNO5P and a molecular weight of 417.79 g/mol. Its IUPAC name is 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
PubChem CID135034745
Molecular FormulaC20H17ClNO5P
Molecular Weight417.79 g/mol
Exact Mass417.05
IUPAC Name1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H17ClNO5P/c21-19-14-8-7-13-18(19)20(15-22(23)24)28(25,26-16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,20H,15H2
InChIKeyVZTGXVNHXXQVBX-UHFFFAOYSA-N
XLogP6.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.79
LogP ≤ 56.01
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
1-[(1R)-1-diphenoxyphosphoryl-2-nitroethyl]-2-(trifluoromethyl)benzene
CID 53359289
1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene
CID 134996840
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
[(1R)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025909
[(1S)-1-dimethoxyphosphoryl-2-nitroethyl]benzene
CID 102025910
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene?
The IUPAC name of 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene (CID 135034745) is 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene.
What is the SMILES notation for 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene?
The canonical SMILES for 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene is O=[N+]([O-])CC(c1ccccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene?
The InChIKey is VZTGXVNHXXQVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClNO5P/c21-19-14-8-7-13-18(19)20(15-22(23)24)28(25,26-16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,20H,15H2.
What are the key properties of 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene?
1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene has a molecular weight of 417.79 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene is sourced from PubChem (CID 135034745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).