(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate

C10H14ClN2O6P — CID 131858451

IUPAC(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate
SMILESCCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H14ClN2O6P/c1-2-12-5-6-18-20(16,17)19-10-4-3-8(13(14)15)7-9(10)11/h3-4,7,12H,2,5-6H2,1H3,(H,16,17)
InChIKeyXTVMTYZHYRDEMZ-UHFFFAOYSA-N
MW324.66 g/mol
LogP2.35
Rot. Bonds8

About (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate

(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate (PubChem CID 131858451) has the molecular formula C10H14ClN2O6P and a molecular weight of 324.66 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate
PubChem CID131858451
Molecular FormulaC10H14ClN2O6P
Molecular Weight324.66 g/mol
Exact Mass324.03
IUPAC Name(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate
SMILESCCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H14ClN2O6P/c1-2-12-5-6-18-20(16,17)19-10-4-3-8(13(14)15)7-9(10)11/h3-4,7,12H,2,5-6H2,1H3,(H,16,17)
InChIKeyXTVMTYZHYRDEMZ-UHFFFAOYSA-N
XLogP2.35
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

bis(2-chloro-4-nitrophenyl) hydrogen phosphate
CID 141057226
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate
CID 141057225
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
2-(2-chloro-4-nitrophenoxy)-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 8587894
(2R)-2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8587785
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
N-[2-[(2-chloro-4-nitrophenyl)methoxy]ethyl]propan-1-amine
CID 62337246
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate?
The IUPAC name of (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate (CID 131858451) is (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate is CCNCCOP(=O)(O)Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate?
The InChIKey is XTVMTYZHYRDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN2O6P/c1-2-12-5-6-18-20(16,17)19-10-4-3-8(13(14)15)7-9(10)11/h3-4,7,12H,2,5-6H2,1H3,(H,16,17).
What are the key properties of (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate?
(2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate has a molecular weight of 324.66 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 2-(ethylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 131858451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).