3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol

C9H13ClN4O3 — CID 114286278

IUPAC3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O3/c1-5(15)7(11)3-13-9-6(10)2-12-4-8(9)14(16)17/h2,4-5,7,15H,3,11H2,1H3,(H,12,13)
InChIKeyWSZMWTHMTAKUIT-UHFFFAOYSA-N
MW260.68 g/mol
LogP0.76
Rot. Bonds5

About 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol

3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol (PubChem CID 114286278) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
PubChem CID114286278
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Name3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
SMILESCC(O)C(N)CNc1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O3/c1-5(15)7(11)3-13-9-6(10)2-12-4-8(9)14(16)17/h2,4-5,7,15H,3,11H2,1H3,(H,12,13)
InChIKeyWSZMWTHMTAKUIT-UHFFFAOYSA-N
XLogP0.76
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 50.76
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-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
2-[(3-chloro-5-nitro-4-pyridinyl)amino]-2-methylpropane-1,3-diol
CID 114286022
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
3-amino-4-[(5-nitro-1,3-thiazol-2-yl)amino]butan-2-ol
CID 102771365
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
CID 114286295
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 103519571
3-amino-4-(3-fluoro-2-nitroanilino)butan-2-ol
CID 64541514

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol?
The IUPAC name of 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol (CID 114286278) is 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol.
What is the SMILES notation for 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol?
The canonical SMILES for 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol is CC(O)C(N)CNc1c(Cl)cncc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol?
The InChIKey is WSZMWTHMTAKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3/c1-5(15)7(11)3-13-9-6(10)2-12-4-8(9)14(16)17/h2,4-5,7,15H,3,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol?
3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol has a molecular weight of 260.68 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol is sourced from PubChem (CID 114286278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).