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

C13H21N3O4 — CID 107318729

IUPACN-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCCCCCO
InChIInChI=1S/C13H21N3O4/c1-10(2)15-9-11(16(19)20)8-12(15)13(18)14-6-4-3-5-7-17/h8-10,17H,3-7H2,1-2H3,(H,14,18)
InChIKeyVHYVGCJLDJWNBI-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.87
Rot. Bonds8

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

N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 107318729) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID107318729
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC NameN-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc([N+](=O)[O-])cc1C(=O)NCCCCCO
InChIInChI=1S/C13H21N3O4/c1-10(2)15-9-11(16(19)20)8-12(15)13(18)14-6-4-3-5-7-17/h8-10,17H,3-7H2,1-2H3,(H,14,18)
InChIKeyVHYVGCJLDJWNBI-UHFFFAOYSA-N
XLogP1.87
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
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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Related Compounds

N-[3-(2-hydroxyethoxy)propyl]-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 106305714
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107202640
1-[[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449377
ethyl 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]acetate
CID 60816768
N-but-3-yn-2-yl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 114419022
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
4-nitro-1-propan-2-yl-N-pyrrolidin-3-ylpyrrole-2-carboxamide
CID 62378968
4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223263

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide (CID 107318729) is N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc([N+](=O)[O-])cc1C(=O)NCCCCCO.
What is the InChIKey of N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is VHYVGCJLDJWNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-10(2)15-9-11(16(19)20)8-12(15)13(18)14-6-4-3-5-7-17/h8-10,17H,3-7H2,1-2H3,(H,14,18).
What are the key properties of N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide?
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 107318729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).