5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol

C12H16N2O3 — CID 174635894

IUPAC5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol
SMILESCC(C)CC(=CCO)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9(2)7-10(4-6-15)11-3-5-13-8-12(11)14(16)17/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyUNHNRXSQYSADGJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.41
Rot. Bonds5

About 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol

5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol (PubChem CID 174635894) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol.

Molecular Properties

Compound Name5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol
PubChem CID174635894
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol
SMILESCC(C)CC(=CCO)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-9(2)7-10(4-6-15)11-3-5-13-8-12(11)14(16)17/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyUNHNRXSQYSADGJ-UHFFFAOYSA-N
XLogP2.41
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylpropyl)-3-nitropyridine
CID 165439022
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
N-(2-hydroxy-2-methylpropyl)-3-nitropyridine-4-carboxamide
CID 70098140
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
4-methyl-3-(3-nitro-4-pyridinyl)pentan-2-ol
CID 63201464
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
(3-nitro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 91664716
N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide
CID 54125573
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
2-(3-nitro-4-pyridinyl)pentan-3-amine
CID 63548618

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol?
The IUPAC name of 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol (CID 174635894) is 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol.
What is the SMILES notation for 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol?
The canonical SMILES for 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol is CC(C)CC(=CCO)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol?
The InChIKey is UNHNRXSQYSADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(2)7-10(4-6-15)11-3-5-13-8-12(11)14(16)17/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol?
5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol has a molecular weight of 236.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol is sourced from PubChem (CID 174635894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).