1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide

C11H18N4O3 — CID 55100818

IUPAC1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
SMILESCCCNCCNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H18N4O3/c1-3-4-12-5-6-13-11(16)10-7-9(15(17)18)8-14(10)2/h7-8,12H,3-6H2,1-2H3,(H,13,16)
InChIKeyPISFLMHJSONRNT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.66
Rot. Bonds7

About 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide

1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide (PubChem CID 55100818) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
PubChem CID55100818
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
SMILESCCCNCCNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H18N4O3/c1-3-4-12-5-6-13-11(16)10-7-9(15(17)18)8-14(10)2/h7-8,12H,3-6H2,1-2H3,(H,13,16)
InChIKeyPISFLMHJSONRNT-UHFFFAOYSA-N
XLogP0.66
TPSA89.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.66
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-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 14487178
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134
2-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 43618479
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide (CID 55100818) is 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide is CCCNCCNC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide?
The InChIKey is PISFLMHJSONRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-4-12-5-6-13-11(16)10-7-9(15(17)18)8-14(10)2/h7-8,12H,3-6H2,1-2H3,(H,13,16).
What are the key properties of 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide?
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide has a molecular weight of 254.29 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 55100818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).