aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene

C9H13Cl2N2O5P — CID 67945283

IUPACaminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
SMILESNP(=O)(O)O.O=[N+]([O-])c1ccc(C(Cl)CCCl)cc1
InChIInChI=1S/C9H9Cl2NO2.H4NO3P/c10-6-5-9(11)7-1-3-8(4-2-7)12(13)14;1-5(2,3)4/h1-4,9H,5-6H2;(H4,1,2,3,4)
InChIKeyXXCGIDYTYQAODS-UHFFFAOYSA-N
MW331.09 g/mol
LogP2.54
Rot. Bonds4

About aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene

aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene (PubChem CID 67945283) has the molecular formula C9H13Cl2N2O5P and a molecular weight of 331.09 g/mol. Its IUPAC name is aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene.

Molecular Properties

Compound Nameaminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
PubChem CID67945283
Molecular FormulaC9H13Cl2N2O5P
Molecular Weight331.09 g/mol
Exact Mass329.99
IUPAC Nameaminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
SMILESNP(=O)(O)O.O=[N+]([O-])c1ccc(C(Cl)CCCl)cc1
InChIInChI=1S/C9H9Cl2NO2.H4NO3P/c10-6-5-9(11)7-1-3-8(4-2-7)12(13)14;1-5(2,3)4/h1-4,9H,5-6H2;(H4,1,2,3,4)
InChIKeyXXCGIDYTYQAODS-UHFFFAOYSA-N
XLogP2.54
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
CID 173376937
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
[[1-chloro-3-hydroxy-1-(4-nitrophenyl)propan-2-yl]amino] dihydrogen phosphate
CID 88528482
trichloro-[2-[3-chloro-3-(4-nitrophenyl)propanoyl]hydrazinyl]phosphanium
CID 56982518
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
bis(4-nitrophenyl)methanol
CID 12768612
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741

Frequently Asked Questions

What is the IUPAC name of aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene?
The IUPAC name of aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene (CID 67945283) is aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene.
What is the SMILES notation for aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene?
The canonical SMILES for aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene is NP(=O)(O)O.O=[N+]([O-])c1ccc(C(Cl)CCCl)cc1.
What is the InChIKey of aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene?
The InChIKey is XXCGIDYTYQAODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2.H4NO3P/c10-6-5-9(11)7-1-3-8(4-2-7)12(13)14;1-5(2,3)4/h1-4,9H,5-6H2;(H4,1,2,3,4).
What are the key properties of aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene?
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene has a molecular weight of 331.09 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene is sourced from PubChem (CID 67945283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).