3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol

C10H14ClN3O4 — CID 106162464

IUPAC3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4/c1-18-6-7(4-5-15)12-10-8(14(16)17)2-3-9(11)13-10/h2-3,7,15H,4-6H2,1H3,(H,12,13)
InChIKeyOXRFKIMAZFEZSP-UHFFFAOYSA-N
MW275.69 g/mol
LogP1.45
Rot. Bonds7

About 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol

3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol (PubChem CID 106162464) has the molecular formula C10H14ClN3O4 and a molecular weight of 275.69 g/mol. Its IUPAC name is 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
PubChem CID106162464
Molecular FormulaC10H14ClN3O4
Molecular Weight275.69 g/mol
Exact Mass275.07
IUPAC Name3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O4/c1-18-6-7(4-5-15)12-10-8(14(16)17)2-3-9(11)13-10/h2-3,7,15H,4-6H2,1H3,(H,12,13)
InChIKeyOXRFKIMAZFEZSP-UHFFFAOYSA-N
XLogP1.45
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.45
H-Bond Donors ≤ 52
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

4-methoxy-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 106157692
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]-3-methoxypropan-1-ol
CID 106198965
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
CID 106162487
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
4-methoxy-3-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]butan-1-ol
CID 106163078
3-[[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]amino]-4-methoxybutan-1-ol
CID 114152264

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol (CID 106162464) is 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol is COCC(CCO)Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol?
The InChIKey is OXRFKIMAZFEZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O4/c1-18-6-7(4-5-15)12-10-8(14(16)17)2-3-9(11)13-10/h2-3,7,15H,4-6H2,1H3,(H,12,13).
What are the key properties of 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol?
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol has a molecular weight of 275.69 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106162464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).