2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide

C14H18ClN3O3 — CID 63300545

IUPAC2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
SMILESCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCNC1
InChIInChI=1S/C14H18ClN3O3/c1-2-7-17(11-5-6-16-9-11)14(19)12-8-10(18(20)21)3-4-13(12)15/h3-4,8,11,16H,2,5-7,9H2,1H3
InChIKeyHWIAVENXSLVPSK-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.46
Rot. Bonds5

About 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide

2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide (PubChem CID 63300545) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
PubChem CID63300545
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide
SMILESCCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCNC1
InChIInChI=1S/C14H18ClN3O3/c1-2-7-17(11-5-6-16-9-11)14(19)12-8-10(18(20)21)3-4-13(12)15/h3-4,8,11,16H,2,5-7,9H2,1H3
InChIKeyHWIAVENXSLVPSK-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.46
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

4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530295
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 60732997
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
2,5-dichloro-N-propyl-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 103806544
2-chloro-5-(3,3-dimethylbutanoylamino)-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 119533243
2,5-dimethyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 60805843
2-chloro-5-methylsulfanyl-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825165
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
5-methyl-1-(3-nitrophenyl)-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119532069
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide (CID 63300545) is 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide is CCCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C1CCNC1.
What is the InChIKey of 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide?
The InChIKey is HWIAVENXSLVPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-7-17(11-5-6-16-9-11)14(19)12-8-10(18(20)21)3-4-13(12)15/h3-4,8,11,16H,2,5-7,9H2,1H3.
What are the key properties of 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide?
2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide has a molecular weight of 311.77 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 63300545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).