4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

C14H19Cl2N3O3 — CID 119530295

IUPAC4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCCCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCNC1.Cl
InChIInChI=1S/C14H18ClN3O3.ClH/c1-2-7-17(11-5-6-16-9-11)14(19)12-4-3-10(15)8-13(12)18(20)21;/h3-4,8,11,16H,2,5-7,9H2,1H3;1H
InChIKeyDTJYVNNCFLBPBN-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.88
Rot. Bonds5

About 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119530295) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119530295
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCCCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCNC1.Cl
InChIInChI=1S/C14H18ClN3O3.ClH/c1-2-7-17(11-5-6-16-9-11)14(19)12-4-3-10(15)8-13(12)18(20)21;/h3-4,8,11,16H,2,5-7,9H2,1H3;1H
InChIKeyDTJYVNNCFLBPBN-UHFFFAOYSA-N
XLogP2.88
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
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

2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300545
N-butyl-4-chloro-2-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 56535329
5-chloro-2-hydroxy-N-piperidin-3-yl-N-propylbenzamide
CID 63636752
4-chloro-N-ethyl-2-fluoro-N-pyrrolidin-3-ylbenzamide
CID 63299739
2,5-dichloro-N-propyl-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 103806544
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
3-methyl-4-nitro-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119824847
2,5-dimethyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 60805843
4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550411
2,4-dichloro-N-(2-cyclopropylethyl)-N-pyrrolidin-3-ylbenzamide
CID 11347993
4-bromo-2-methyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300963
4-amino-3-nitro-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119826016

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119530295) is 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is CCCN(C(=O)c1ccc(Cl)cc1[N+](=O)[O-])C1CCNC1.Cl.
What is the InChIKey of 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is DTJYVNNCFLBPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3.ClH/c1-2-7-17(11-5-6-16-9-11)14(19)12-4-3-10(15)8-13(12)18(20)21;/h3-4,8,11,16H,2,5-7,9H2,1H3;1H.
What are the key properties of 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 348.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119530295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).