2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

C19H21ClN3O3+ — CID 8532984

IUPAC2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClN3O3/c20-18-11-16(23(25)26)7-8-17(18)19(24)21-12-14-3-5-15(6-4-14)13-22-9-1-2-10-22/h3-8,11H,1-2,9-10,12-13H2,(H,21,24)/p+1
InChIKeyQTMUNCBTQINWDT-UHFFFAOYSA-O
MW374.85 g/mol
LogP2.36
Rot. Bonds6

About 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 8532984) has the molecular formula C19H21ClN3O3+ and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID8532984
Molecular FormulaC19H21ClN3O3+
Molecular Weight374.85 g/mol
Exact Mass374.13
IUPAC Name2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClN3O3/c20-18-11-16(23(25)26)7-8-17(18)19(24)21-12-14-3-5-15(6-4-14)13-22-9-1-2-10-22/h3-8,11H,1-2,9-10,12-13H2,(H,21,24)/p+1
InChIKeyQTMUNCBTQINWDT-UHFFFAOYSA-O
XLogP2.36
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(dimethylamino)-5-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9317650
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
2-chloro-4-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17486644
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide (CID 8532984) is 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is QTMUNCBTQINWDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20ClN3O3/c20-18-11-16(23(25)26)7-8-17(18)19(24)21-12-14-3-5-15(6-4-14)13-22-9-1-2-10-22/h3-8,11H,1-2,9-10,12-13H2,(H,21,24)/p+1.
What are the key properties of 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide?
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 374.85 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 8532984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).