N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide

C12H20N4O3 — CID 115318930

IUPACN-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N(C)CCCN
InChIInChI=1S/C12H20N4O3/c1-3-6-15-9-10(16(18)19)8-11(15)12(17)14(2)7-4-5-13/h8-9H,3-7,13H2,1-2H3
InChIKeyRECILQAFKWGBKF-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.23
Rot. Bonds7

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

N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide (PubChem CID 115318930) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
PubChem CID115318930
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC NameN-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)N(C)CCCN
InChIInChI=1S/C12H20N4O3/c1-3-6-15-9-10(16(18)19)8-11(15)12(17)14(2)7-4-5-13/h8-9H,3-7,13H2,1-2H3
InChIKeyRECILQAFKWGBKF-UHFFFAOYSA-N
XLogP1.23
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
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-methyl-4-nitro-1-propyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 106607667
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
4-amino-N-(5-hydroxypentyl)-N-methyl-1-propylpyrrole-2-carboxamide
CID 107197417
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107202640
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrrole-2-carboxamide
CID 79382299
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
CID 61008789

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide (CID 115318930) is N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide is CCCn1cc([N+](=O)[O-])cc1C(=O)N(C)CCCN.
What is the InChIKey of N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide?
The InChIKey is RECILQAFKWGBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-6-15-9-10(16(18)19)8-11(15)12(17)14(2)7-4-5-13/h8-9H,3-7,13H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide?
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 115318930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).