1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene

C13H19ClNO5P — CID 101458057

IUPAC1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
SMILESCCOP(=O)(CC(C[N+](=O)[O-])c1ccc(Cl)cc1)OCC
InChIInChI=1S/C13H19ClNO5P/c1-3-19-21(18,20-4-2)10-12(9-15(16)17)11-5-7-13(14)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeySEUUCLRWQCZZBA-UHFFFAOYSA-N
MW335.72 g/mol
LogP3.97
Rot. Bonds9

About 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene

1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene (PubChem CID 101458057) has the molecular formula C13H19ClNO5P and a molecular weight of 335.72 g/mol. Its IUPAC name is 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
PubChem CID101458057
Molecular FormulaC13H19ClNO5P
Molecular Weight335.72 g/mol
Exact Mass335.07
IUPAC Name1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene
SMILESCCOP(=O)(CC(C[N+](=O)[O-])c1ccc(Cl)cc1)OCC
InChIInChI=1S/C13H19ClNO5P/c1-3-19-21(18,20-4-2)10-12(9-15(16)17)11-5-7-13(14)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeySEUUCLRWQCZZBA-UHFFFAOYSA-N
XLogP3.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.72
LogP ≤ 53.97
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-(4-chlorophenyl)-2-diethoxyphosphorylethyl] diethyl phosphate
CID 10048238
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
4-(4-chlorophenyl)-1-diethoxyphosphoryl-4-hydroxybutan-2-one
CID 23420723
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
(4S)-5-diethoxyphosphoryl-4-phenylpentan-2-one
CID 15200859
(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
CID 71614375

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene (CID 101458057) is 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene is CCOP(=O)(CC(C[N+](=O)[O-])c1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene?
The InChIKey is SEUUCLRWQCZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClNO5P/c1-3-19-21(18,20-4-2)10-12(9-15(16)17)11-5-7-13(14)8-6-11/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene?
1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene has a molecular weight of 335.72 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-diethoxyphosphoryl-3-nitropropan-2-yl)benzene is sourced from PubChem (CID 101458057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).