N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide

C12H19N3O4 — CID 64912418

IUPACN-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)NCCC(C)O
InChIInChI=1S/C12H19N3O4/c1-3-6-14-8-10(15(18)19)7-11(14)12(17)13-5-4-9(2)16/h7-9,16H,3-6H2,1-2H3,(H,13,17)
InChIKeyXSBSERAVUJALHM-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.31
Rot. Bonds7

About N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide

N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide (PubChem CID 64912418) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
PubChem CID64912418
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC NameN-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)NCCC(C)O
InChIInChI=1S/C12H19N3O4/c1-3-6-14-8-10(15(18)19)7-11(14)12(17)13-5-4-9(2)16/h7-9,16H,3-6H2,1-2H3,(H,13,17)
InChIKeyXSBSERAVUJALHM-UHFFFAOYSA-N
XLogP1.31
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.31
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

(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 61400273
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
CID 115318930
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 102820496

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide (CID 64912418) is N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide is CCCn1cc([N+](=O)[O-])cc1C(=O)NCCC(C)O.
What is the InChIKey of N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The InChIKey is XSBSERAVUJALHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-6-14-8-10(15(18)19)7-11(14)12(17)13-5-4-9(2)16/h7-9,16H,3-6H2,1-2H3,(H,13,17).
What are the key properties of N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide?
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 64912418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).