1-(2-nitropyrrol-1-yl)hexan-2-one

C10H14N2O3 — CID 162213602

IUPAC1-(2-nitropyrrol-1-yl)hexan-2-one
SMILESCCCCC(=O)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-2-3-5-9(13)8-11-7-4-6-10(11)12(14)15/h4,6-7H,2-3,5,8H2,1H3
InChIKeyVEVSJCMLZIZQMS-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.16
Rot. Bonds6

About 1-(2-nitropyrrol-1-yl)hexan-2-one

1-(2-nitropyrrol-1-yl)hexan-2-one (PubChem CID 162213602) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(2-nitropyrrol-1-yl)hexan-2-one.

Molecular Properties

Compound Name1-(2-nitropyrrol-1-yl)hexan-2-one
PubChem CID162213602
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(2-nitropyrrol-1-yl)hexan-2-one
SMILESCCCCC(=O)Cn1cccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-2-3-5-9(13)8-11-7-4-6-10(11)12(14)15/h4,6-7H,2-3,5,8H2,1H3
InChIKeyVEVSJCMLZIZQMS-UHFFFAOYSA-N
XLogP2.16
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
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

5-fluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724122
5-(18F)fluoro-5,5-difluoro-1-(2-nitropyrrol-1-yl)pentan-2-one
CID 158724119
N-(2,2-difluoroethenyl)-2-(2-nitropyrrol-1-yl)acetamide
CID 90021696
2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90021817
1-(2-methoxyethyl)-2-nitropyrrole
CID 174853485
3-methyl-1-(2-oxopentyl)pyridin-2-one
CID 63172826
5-nitro-1-(2-oxopentyl)pyrimidine-2,4-dione
CID 55238619
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate
CID 10730447
1-pyrrol-1-yloctadecan-2-one
CID 3310320
3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carbonyl chloride
CID 10825954
[3-[(2-nitropyrrol-1-yl)methyl]thiophen-2-yl]methanol
CID 10585996

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitropyrrol-1-yl)hexan-2-one?
The IUPAC name of 1-(2-nitropyrrol-1-yl)hexan-2-one (CID 162213602) is 1-(2-nitropyrrol-1-yl)hexan-2-one.
What is the SMILES notation for 1-(2-nitropyrrol-1-yl)hexan-2-one?
The canonical SMILES for 1-(2-nitropyrrol-1-yl)hexan-2-one is CCCCC(=O)Cn1cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitropyrrol-1-yl)hexan-2-one?
The InChIKey is VEVSJCMLZIZQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-3-5-9(13)8-11-7-4-6-10(11)12(14)15/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 1-(2-nitropyrrol-1-yl)hexan-2-one?
1-(2-nitropyrrol-1-yl)hexan-2-one has a molecular weight of 210.23 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitropyrrol-1-yl)hexan-2-one is sourced from PubChem (CID 162213602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).