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

C10H13FN2O4 — CID 170828689

IUPAC3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
SMILESCc1cc(F)c(C(O)C(O)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-5-2-7(11)6(3-8(5)13(16)17)10(15)9(14)4-12/h2-3,9-10,14-15H,4,12H2,1H3
InChIKeyBMQZWZVOOFSQKS-UHFFFAOYSA-N
MW244.22 g/mol
LogP0.40
Rot. Bonds4

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

3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol (PubChem CID 170828689) has the molecular formula C10H13FN2O4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
PubChem CID170828689
Molecular FormulaC10H13FN2O4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
SMILESCc1cc(F)c(C(O)C(O)CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O4/c1-5-2-7(11)6(3-8(5)13(16)17)10(15)9(14)4-12/h2-3,9-10,14-15H,4,12H2,1H3
InChIKeyBMQZWZVOOFSQKS-UHFFFAOYSA-N
XLogP0.40
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 50.40
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-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
CID 170828655
N-[3-(2-fluoro-4-methyl-5-nitrophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830726
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
4-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899858
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
3-amino-1-(3,5-difluoro-4-nitrophenyl)propane-1,2-diol
CID 170828714
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-fluoro-2-nitrobenzoic acid
CID 171900130
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol (CID 170828689) is 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol is Cc1cc(F)c(C(O)C(O)CN)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol?
The InChIKey is BMQZWZVOOFSQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4/c1-5-2-7(11)6(3-8(5)13(16)17)10(15)9(14)4-12/h2-3,9-10,14-15H,4,12H2,1H3.
What are the key properties of 3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol?
3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol has a molecular weight of 244.22 g/mol, XLogP of 0.40, 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-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 170828689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).