1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol

C12H18ClN3O3 — CID 103679852

IUPAC1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H18ClN3O3/c1-3-8(4-2)11(17)7-15-12-10(13)5-9(6-14-12)16(18)19/h5-6,8,11,17H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyLAFYRBZISLDQTP-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.85
Rot. Bonds7

About 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol

1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol (PubChem CID 103679852) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
PubChem CID103679852
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
SMILESCCC(CC)C(O)CNc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H18ClN3O3/c1-3-8(4-2)11(17)7-15-12-10(13)5-9(6-14-12)16(18)19/h5-6,8,11,17H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyLAFYRBZISLDQTP-UHFFFAOYSA-N
XLogP2.85
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.85
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

4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,3-dimethylpentan-2-ol
CID 133309984
2-[(3-chloro-5-nitro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)ethanol
CID 133323518
3-chloro-N-(3-methoxy-2-methylpropyl)-5-nitropyridin-2-amine
CID 113238783
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793
3-[(3-chloro-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 113462858
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
CID 103679906
1-(2-amino-4-nitroanilino)-3-ethylpentan-2-ol
CID 106284232
3-chloro-5-nitro-N-[(E)-pent-3-enyl]pyridin-2-amine
CID 103679882
3-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol?
The IUPAC name of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol (CID 103679852) is 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol.
What is the SMILES notation for 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol?
The canonical SMILES for 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol is CCC(CC)C(O)CNc1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol?
The InChIKey is LAFYRBZISLDQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-3-8(4-2)11(17)7-15-12-10(13)5-9(6-14-12)16(18)19/h5-6,8,11,17H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol?
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol has a molecular weight of 287.75 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol is sourced from PubChem (CID 103679852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).