2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol

C9H12ClN3O4 — CID 114286022

IUPAC2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4/c1-9(4-14,5-15)12-8-6(10)2-11-3-7(8)13(16)17/h2-3,14-15H,4-5H2,1H3,(H,11,12)
InChIKeyYIJWGSUSMVPZEB-UHFFFAOYSA-N
MW261.66 g/mol
LogP0.80
Rot. Bonds5

About 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol

2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol (PubChem CID 114286022) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.66 g/mol. Its IUPAC name is 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol
PubChem CID114286022
Molecular FormulaC9H12ClN3O4
Molecular Weight261.66 g/mol
Exact Mass261.05
IUPAC Name2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)Nc1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12ClN3O4/c1-9(4-14,5-15)12-8-6(10)2-11-3-7(8)13(16)17/h2-3,14-15H,4-5H2,1H3,(H,11,12)
InChIKeyYIJWGSUSMVPZEB-UHFFFAOYSA-N
XLogP0.80
TPSA108.52 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 ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
CID 114286278
2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
CID 112740614
2-N-(3-bromo-5-nitro-4-pyridinyl)-2,4-dimethylpentane-1,2-diamine
CID 103519678
3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate
CID 150707862
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
N-(3,5-dichloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 59829116
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
2-(5-chloro-2-methyl-4-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849353
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol (CID 114286022) is 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol is CC(CO)(CO)Nc1c(Cl)cncc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol?
The InChIKey is YIJWGSUSMVPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c1-9(4-14,5-15)12-8-6(10)2-11-3-7(8)13(16)17/h2-3,14-15H,4-5H2,1H3,(H,11,12).
What are the key properties of 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol?
2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol has a molecular weight of 261.66 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 114286022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).