CID 144803950

C14H13BClFNO9P — CID 144803950

IUPAC—
SMILES[B][C@@H]1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](OC(C)=O)[C@]1(F)Cl
InChIInChI=1S/C14H13BClFNO9P/c1-7(19)25-12-11(26-13(15)14(12,16)17)6-24-28(22)23-5-8-4-9(18(20)21)2-3-10(8)27-28/h2-4,11-13H,5-6H2,1H3/t11-,12-,13-,14-,28?/m1/s1
InChIKeyBQHYYIATAXNQDC-TWAKKETRSA-N
MW435.49 g/mol
LogP2.36
Rot. Bonds5

About CID 144803950

CID 144803950 (PubChem CID 144803950) has the molecular formula C14H13BClFNO9P and a molecular weight of 435.49 g/mol.

Molecular Properties

Compound NameCID 144803950
PubChem CID144803950
Molecular FormulaC14H13BClFNO9P
Molecular Weight435.49 g/mol
Exact Mass435.01
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](OC(C)=O)[C@]1(F)Cl
InChIInChI=1S/C14H13BClFNO9P/c1-7(19)25-12-11(26-13(15)14(12,16)17)6-24-28(22)23-5-8-4-9(18(20)21)2-3-10(8)27-28/h2-4,11-13H,5-6H2,1H3/t11-,12-,13-,14-,28?/m1/s1
InChIKeyBQHYYIATAXNQDC-TWAKKETRSA-N
XLogP2.36
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

2-[[(2S,3R,4S,5S)-4-chloro-4-fluoro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2lambda5-benzodioxaphosphinine 2-oxide
CID 118180573
[(2R,3R,4S,5S)-5-bromo-4-chloro-4-fluoro-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
CID 124088849
[(2R,3R,4S)-4-fluoro-4,5-dimethyl-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
CID 163733660
2-[[(2S,3R,5S)-4,4-dichloro-3,5-dimethyloxolan-2-yl]methoxy]-6-nitro-4H-1,3,2lambda5-benzodioxaphosphinine 2-oxide
CID 122548893
(2R,3R,5S)-5-bromo-4,4-dichloro-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-ol
CID 122550884
CID 173578710
CID 173578710
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate
CID 73055571
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate
CID 73055868
[(2R,3S,4S,5R,6R)-4,5,6-triacetyloxy-2-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxan-3-yl] acetate
CID 73056151

Frequently Asked Questions

What is the IUPAC name of CID 144803950?
The IUPAC name of CID 144803950 (CID 144803950) is not available.
What is the SMILES notation for CID 144803950?
The canonical SMILES for CID 144803950 is [B][C@@H]1O[C@H](COP2(=O)OCc3cc([N+](=O)[O-])ccc3O2)[C@@H](OC(C)=O)[C@]1(F)Cl.
What is the InChIKey of CID 144803950?
The InChIKey is BQHYYIATAXNQDC-TWAKKETRSA-N. The full InChI is InChI=1S/C14H13BClFNO9P/c1-7(19)25-12-11(26-13(15)14(12,16)17)6-24-28(22)23-5-8-4-9(18(20)21)2-3-10(8)27-28/h2-4,11-13H,5-6H2,1H3/t11-,12-,13-,14-,28?/m1/s1.
What are the key properties of CID 144803950?
CID 144803950 has a molecular weight of 435.49 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144803950 is sourced from PubChem (CID 144803950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).