3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol

C9H12ClN3O4 — CID 170828651

IUPAC3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
SMILESCc1c(C(O)C(O)CN)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4/c1-4-5(8(15)6(14)2-11)3-12-9(10)7(4)13(16)17/h3,6,8,14-15H,2,11H2,1H3
InChIKeyNAEIHDQJQYZXOC-UHFFFAOYSA-N
MW261.67 g/mol
LogP0.30
Rot. Bonds4

About 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol

3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol (PubChem CID 170828651) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.67 g/mol. Its IUPAC name is 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
PubChem CID170828651
Molecular FormulaC9H12ClN3O4
Molecular Weight261.67 g/mol
Exact Mass261.05
IUPAC Name3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
SMILESCc1c(C(O)C(O)CN)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4/c1-4-5(8(15)6(14)2-11)3-12-9(10)7(4)13(16)17/h3,6,8,14-15H,2,11H2,1H3
InChIKeyNAEIHDQJQYZXOC-UHFFFAOYSA-N
XLogP0.30
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830782
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892914
3-amino-1-(2-chloro-4-methylpyrimidin-5-yl)propane-1,2-diol
CID 170827687
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-en-1-ol
CID 170477151
3-amino-1-(2-amino-5-methyl-4-nitrophenyl)propane-1,2-diol
CID 170828655
3-(6-chloro-4-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474164
3-amino-1-(2-fluoro-4-methyl-5-nitrophenyl)propane-1,2-diol
CID 170828689
3-amino-1-(2-chloro-5-fluoro-4-nitrophenyl)propane-1,2-diol
CID 170828712
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol (CID 170828651) is 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol is Cc1c(C(O)C(O)CN)cnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol?
The InChIKey is NAEIHDQJQYZXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c1-4-5(8(15)6(14)2-11)3-12-9(10)7(4)13(16)17/h3,6,8,14-15H,2,11H2,1H3.
What are the key properties of 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol?
3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol has a molecular weight of 261.67 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol is sourced from PubChem (CID 170828651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).