N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide

C14H23N3O4 — CID 65112364

IUPACN-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)NCC(O)(CC)CC
InChIInChI=1S/C14H23N3O4/c1-4-7-16-9-11(17(20)21)8-12(16)13(18)15-10-14(19,5-2)6-3/h8-9,19H,4-7,10H2,1-3H3,(H,15,18)
InChIKeyLOCBJBFKJBQLLE-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.09
Rot. Bonds8

About N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide

N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide (PubChem CID 65112364) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
PubChem CID65112364
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)NCC(O)(CC)CC
InChIInChI=1S/C14H23N3O4/c1-4-7-16-9-11(17(20)21)8-12(16)13(18)15-10-14(19,5-2)6-3/h8-9,19H,4-7,10H2,1-3H3,(H,15,18)
InChIKeyLOCBJBFKJBQLLE-UHFFFAOYSA-N
XLogP2.09
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.09
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

N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 102820496
N-(morpholin-2-ylmethyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 115323770
N-(4-ethyl-1H-pyrazol-5-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 104620293

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide (CID 65112364) is N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide is CCCn1cc([N+](=O)[O-])cc1C(=O)NCC(O)(CC)CC.
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The InChIKey is LOCBJBFKJBQLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-4-7-16-9-11(17(20)21)8-12(16)13(18)15-10-14(19,5-2)6-3/h8-9,19H,4-7,10H2,1-3H3,(H,15,18).
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 65112364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).