N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

C14H23N3O4 — CID 107202640

IUPACN-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)N(C)CCCCCO
InChIInChI=1S/C14H23N3O4/c1-11(2)16-10-12(17(20)21)9-13(16)14(19)15(3)7-5-4-6-8-18/h9-11,18H,4-8H2,1-3H3
InChIKeyDWLXBEFSHNEGNP-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.21
Rot. Bonds8

About N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide

N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 107202640) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID107202640
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)N(C)CCCCCO
InChIInChI=1S/C14H23N3O4/c1-11(2)16-10-12(17(20)21)9-13(16)14(19)15(3)7-5-4-6-8-18/h9-11,18H,4-8H2,1-3H3
InChIKeyDWLXBEFSHNEGNP-UHFFFAOYSA-N
XLogP2.21
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 107202640) is N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)N(C)CCCCCO.
What is the InChIKey of N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is DWLXBEFSHNEGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-11(2)16-10-12(17(20)21)9-13(16)14(19)15(3)7-5-4-6-8-18/h9-11,18H,4-8H2,1-3H3.
What are the key properties of N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 107202640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).