1-hexyl-2-methyl-3-nitropyrrole

C11H18N2O2 — CID 15270101

IUPAC1-hexyl-2-methyl-3-nitropyrrole
SMILESCCCCCCn1ccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H18N2O2/c1-3-4-5-6-8-12-9-7-11(10(12)2)13(14)15/h7,9H,3-6,8H2,1-2H3
InChIKeyDVNIMQPXSVHMJJ-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.29
Rot. Bonds6

About 1-hexyl-2-methyl-3-nitropyrrole

1-hexyl-2-methyl-3-nitropyrrole (PubChem CID 15270101) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-hexyl-2-methyl-3-nitropyrrole.

Molecular Properties

Compound Name1-hexyl-2-methyl-3-nitropyrrole
PubChem CID15270101
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-hexyl-2-methyl-3-nitropyrrole
SMILESCCCCCCn1ccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H18N2O2/c1-3-4-5-6-8-12-9-7-11(10(12)2)13(14)15/h7,9H,3-6,8H2,1-2H3
InChIKeyDVNIMQPXSVHMJJ-UHFFFAOYSA-N
XLogP3.29
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-decyl-3-hydroxy-2-methylpyridin-4-one
CID 14956309
2-methyl-1-pentylpyrrole-3-carboxylic acid
CID 84618035
3-ethyl-1-hexyl-2-methylpyrrole;pyridine
CID 174900706
4-methyl-1-octylpyridin-2-one
CID 116622543
1-heptyl-3-nitropyrazole
CID 50999822
3-hydroxy-1-[8-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)octyl]-2-methylpyridin-4-one
CID 19821577
1-butyl-5-nitroindole-4-carbonitrile
CID 174651350
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
2-methyl-1-undecylpyrrole;hydrofluoride
CID 175874866
tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron
CID 10531560
1-decylpyrrole-2-carboxylic acid
CID 79103270
3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
CID 11621434

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-methyl-3-nitropyrrole?
The IUPAC name of 1-hexyl-2-methyl-3-nitropyrrole (CID 15270101) is 1-hexyl-2-methyl-3-nitropyrrole.
What is the SMILES notation for 1-hexyl-2-methyl-3-nitropyrrole?
The canonical SMILES for 1-hexyl-2-methyl-3-nitropyrrole is CCCCCCn1ccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-hexyl-2-methyl-3-nitropyrrole?
The InChIKey is DVNIMQPXSVHMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-4-5-6-8-12-9-7-11(10(12)2)13(14)15/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 1-hexyl-2-methyl-3-nitropyrrole?
1-hexyl-2-methyl-3-nitropyrrole has a molecular weight of 210.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-methyl-3-nitropyrrole is sourced from PubChem (CID 15270101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).