N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide

C14H14IN3O3 — CID 61400273

IUPACN-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H14IN3O3/c1-2-7-17-9-12(18(20)21)8-13(17)14(19)16-11-5-3-10(15)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,16,19)
InChIKeyCAGSLRAUYQKQFQ-UHFFFAOYSA-N
MW399.19 g/mol
LogP3.66
Rot. Bonds5

About N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide

N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide (PubChem CID 61400273) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
PubChem CID61400273
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC NameN-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C14H14IN3O3/c1-2-7-17-9-12(18(20)21)8-13(17)14(19)16-11-5-3-10(15)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,16,19)
InChIKeyCAGSLRAUYQKQFQ-UHFFFAOYSA-N
XLogP3.66
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
N-(4-bromo-2-pyridinyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 102820496
N-(1-amino-2-methylpropan-2-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 63193894
N-(4-ethyl-1H-pyrazol-5-yl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 104620293
N-(2-ethyl-2-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 65112364
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(4-bromo-3-methylphenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639699
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-(2-aminophenyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 43639733
1-ethyl-4-nitro-N-(1H-pyrazol-4-yl)pyrrole-2-carboxamide
CID 43639722
N-[2-(aminomethyl)phenyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 64896420

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide (CID 61400273) is N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide is CCCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide?
The InChIKey is CAGSLRAUYQKQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-2-7-17-9-12(18(20)21)8-13(17)14(19)16-11-5-3-10(15)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,16,19).
What are the key properties of N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide?
N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide has a molecular weight of 399.19 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-4-nitro-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 61400273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).