N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide

C11H16IN3O3 — CID 107322327

IUPACN-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)NCCCCCI)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16IN3O3/c1-14-9(5-6-10(14)15(17)18)11(16)13-8-4-2-3-7-12/h5-6H,2-4,7-8H2,1H3,(H,13,16)
InChIKeyBSZKJSXBRKBOQB-UHFFFAOYSA-N
MW365.17 g/mol
LogP2.27
Rot. Bonds7

About N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide

N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide (PubChem CID 107322327) has the molecular formula C11H16IN3O3 and a molecular weight of 365.17 g/mol. Its IUPAC name is N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
PubChem CID107322327
Molecular FormulaC11H16IN3O3
Molecular Weight365.17 g/mol
Exact Mass365.02
IUPAC NameN-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
SMILESCn1c(C(=O)NCCCCCI)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16IN3O3/c1-14-9(5-6-10(14)15(17)18)11(16)13-8-4-2-3-7-12/h5-6H,2-4,7-8H2,1H3,(H,13,16)
InChIKeyBSZKJSXBRKBOQB-UHFFFAOYSA-N
XLogP2.27
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114751180
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 103712515
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
N-(5-hydroxypentyl)-1,5-dimethylpyrrole-2-carboxamide
CID 107318560
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
7-[(1,5-dimethylpyrrole-2-carbonyl)amino]heptanoic acid
CID 28791167
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740

Frequently Asked Questions

What is the IUPAC name of N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The IUPAC name of N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide (CID 107322327) is N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide is Cn1c(C(=O)NCCCCCI)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide?
The InChIKey is BSZKJSXBRKBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O3/c1-14-9(5-6-10(14)15(17)18)11(16)13-8-4-2-3-7-12/h5-6H,2-4,7-8H2,1H3,(H,13,16).
What are the key properties of N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide?
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide has a molecular weight of 365.17 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide is sourced from PubChem (CID 107322327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).