3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide

C14H14N4O5 — CID 88840720

IUPAC3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1cccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5/c19-14(15-4-3-7-16-5-1-2-6-16)11-8-12(17(20)21)10-13(9-11)18(22)23/h1-2,5-6,8-10H,3-4,7H2,(H,15,19)
InChIKeyISNKHGMALWVIHZ-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.12
Rot. Bonds7

About 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide

3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide (PubChem CID 88840720) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
PubChem CID88840720
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1cccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N4O5/c19-14(15-4-3-7-16-5-1-2-6-16)11-8-12(17(20)21)10-13(9-11)18(22)23/h1-2,5-6,8-10H,3-4,7H2,(H,15,19)
InChIKeyISNKHGMALWVIHZ-UHFFFAOYSA-N
XLogP2.12
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 47855094
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-nitrobenzamide
CID 111429688
methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
CID 90500522

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide?
The IUPAC name of 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide (CID 88840720) is 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide is O=C(NCCCn1cccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide?
The InChIKey is ISNKHGMALWVIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c19-14(15-4-3-7-16-5-1-2-6-16)11-8-12(17(20)21)10-13(9-11)18(22)23/h1-2,5-6,8-10H,3-4,7H2,(H,15,19).
What are the key properties of 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide?
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide has a molecular weight of 318.29 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide is sourced from PubChem (CID 88840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).