2-[(3-nitro-4-pyridinyl)amino]butan-1-ol

C9H13N3O3 — CID 43500161

IUPAC2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
SMILESCCC(CO)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3/c1-2-7(6-13)11-8-3-4-10-5-9(8)12(14)15/h3-5,7,13H,2,6H2,1H3,(H,10,11)
InChIKeyLZALFNFNNZUYHT-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.17
Rot. Bonds5

About 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol

2-[(3-nitro-4-pyridinyl)amino]butan-1-ol (PubChem CID 43500161) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
PubChem CID43500161
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
SMILESCCC(CO)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3/c1-2-7(6-13)11-8-3-4-10-5-9(8)12(14)15/h3-5,7,13H,2,6H2,1H3,(H,10,11)
InChIKeyLZALFNFNNZUYHT-UHFFFAOYSA-N
XLogP1.17
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
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

2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
N-(3-ethylpentan-2-yl)-3-nitropyridin-4-amine
CID 63838871
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
3-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 114177080
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
N,N-dimethyl-2-[(3-nitro-4-pyridinyl)amino]propanamide
CID 54950233

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
The IUPAC name of 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol (CID 43500161) is 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol is CCC(CO)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
The InChIKey is LZALFNFNNZUYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-7(6-13)11-8-3-4-10-5-9(8)12(14)15/h3-5,7,13H,2,6H2,1H3,(H,10,11).
What are the key properties of 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol?
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol has a molecular weight of 211.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-4-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 43500161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).