3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol

C9H10ClFN2O4 — CID 170828712

IUPAC3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClFN2O4/c10-5-2-7(13(16)17)6(11)1-4(5)9(15)8(14)3-12/h1-2,8-9,14-15H,3,12H2
InChIKeyLIGAKHLJUYZCCF-UHFFFAOYSA-N
MW264.64 g/mol
LogP0.74
Rot. Bonds4

About 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol

3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol (PubChem CID 170828712) has the molecular formula C9H10ClFN2O4 and a molecular weight of 264.64 g/mol. Its IUPAC name is 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
PubChem CID170828712
Molecular FormulaC9H10ClFN2O4
Molecular Weight264.64 g/mol
Exact Mass264.03
IUPAC Name3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H10ClFN2O4/c10-5-2-7(13(16)17)6(11)1-4(5)9(15)8(14)3-12/h1-2,8-9,14-15H,3,12H2
InChIKeyLIGAKHLJUYZCCF-UHFFFAOYSA-N
XLogP0.74
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.64
LogP ≤ 50.74
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
CID 170828655
3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
CID 170828714
3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol (CID 170828712) is 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol is NCC(O)C(O)c1cc(F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol?
The InChIKey is LIGAKHLJUYZCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O4/c10-5-2-7(13(16)17)6(11)1-4(5)9(15)8(14)3-12/h1-2,8-9,14-15H,3,12H2.
What are the key properties of 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol?
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol has a molecular weight of 264.64 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170828712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).