4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide

C12H15N3O3 — CID 80564436

IUPAC4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESO=C(NCC1CCNC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c16-12(14-8-9-5-6-13-7-9)10-1-3-11(4-2-10)15(17)18/h1-4,9,13H,5-8H2,(H,14,16)
InChIKeyNFBDDJRLSJFXCX-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.93
Rot. Bonds4

About 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide

4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide (PubChem CID 80564436) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
PubChem CID80564436
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
SMILESO=C(NCC1CCNC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3/c16-12(14-8-9-5-6-13-7-9)10-1-3-11(4-2-10)15(17)18/h1-4,9,13H,5-8H2,(H,14,16)
InChIKeyNFBDDJRLSJFXCX-UHFFFAOYSA-N
XLogP0.93
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-iodo-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564144
N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
CID 106133527
4-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564844
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
2-(4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 63630422
2-methyl-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462651
N-(pyrrolidin-3-ylmethyl)naphthalene-2-carboxamide
CID 80564611
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464595
4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrrole-2-carboxamide
CID 80564905
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462898
4-bromo-3-hydroxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 114103391

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide?
The IUPAC name of 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide (CID 80564436) is 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide?
The canonical SMILES for 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide is O=C(NCC1CCNC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide?
The InChIKey is NFBDDJRLSJFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-12(14-8-9-5-6-13-7-9)10-1-3-11(4-2-10)15(17)18/h1-4,9,13H,5-8H2,(H,14,16).
What are the key properties of 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide?
4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide has a molecular weight of 249.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide is sourced from PubChem (CID 80564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).