1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol

C9H12ClN3O4 — CID 171894304

IUPAC1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
SMILESNc1c(C(O)C(O)CCCl)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4/c10-2-1-7(14)9(15)5-3-12-4-6(8(5)11)13(16)17/h3-4,7,9,14-15H,1-2H2,(H2,11,12)
InChIKeyNVXVPAMZRHNTJU-UHFFFAOYSA-N
MW261.66 g/mol
LogP0.60
Rot. Bonds5

About 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol

1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol (PubChem CID 171894304) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.66 g/mol. Its IUPAC name is 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
PubChem CID171894304
Molecular FormulaC9H12ClN3O4
Molecular Weight261.66 g/mol
Exact Mass261.05
IUPAC Name1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
SMILESNc1c(C(O)C(O)CCCl)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4/c10-2-1-7(14)9(15)5-3-12-4-6(8(5)11)13(16)17/h3-4,7,9,14-15H,1-2H2,(H2,11,12)
InChIKeyNVXVPAMZRHNTJU-UHFFFAOYSA-N
XLogP0.60
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171894171
3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870734
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
1-(2-amino-5-chloro-3-nitrophenyl)propane-1,2,3-triol
CID 170818467
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
3-(4-chloro-1,2-dihydroxybutyl)pyridine-4-carboxylic acid
CID 171893897
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
CID 169485362
1-(2-amino-5-chloro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171893439
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
1-(2-amino-5-fluoro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171893440

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol (CID 171894304) is 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol is Nc1c(C(O)C(O)CCCl)cncc1[N+](=O)[O-].
What is the InChIKey of 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol?
The InChIKey is NVXVPAMZRHNTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c10-2-1-7(14)9(15)5-3-12-4-6(8(5)11)13(16)17/h3-4,7,9,14-15H,1-2H2,(H2,11,12).
What are the key properties of 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol?
1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol has a molecular weight of 261.66 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171894304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).