2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

C11H17N3O4 — CID 113499704

IUPAC2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC(O)CCN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H17N3O4/c1-8(15)3-4-13(2)7-11(16)10-5-9(6-12-10)14(17)18/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyZHRYEIPSBLRGHM-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.81
Rot. Bonds7

About 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone

2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 113499704) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID113499704
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESCC(O)CCN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H17N3O4/c1-8(15)3-4-13(2)7-11(16)10-5-9(6-12-10)14(17)18/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyZHRYEIPSBLRGHM-UHFFFAOYSA-N
XLogP0.81
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.81
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

2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[cyclopentylmethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63632659
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
2-[(2-fluorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62037696
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794170
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62050506
2-[(3-chlorophenyl)methyl-methylamino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62053234
2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62052394
2-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-N-propan-2-ylacetamide
CID 114234114
2-[cyclopropyl(2-methoxyethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 61452096
2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796303

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 113499704) is 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is CC(O)CCN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is ZHRYEIPSBLRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-8(15)3-4-13(2)7-11(16)10-5-9(6-12-10)14(17)18/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 255.27 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 113499704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).