2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide

C14H18ClN3O3 — CID 119535731

IUPAC2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NCCC1CCNC1
InChIInChI=1S/C14H18ClN3O3/c15-13-8-12(18(20)21)2-1-11(13)7-14(19)17-6-4-10-3-5-16-9-10/h1-2,8,10,16H,3-7,9H2,(H,17,19)
InChIKeyKJZGHEYGXJBVDF-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.91
Rot. Bonds6

About 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide

2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide (PubChem CID 119535731) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
PubChem CID119535731
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NCCC1CCNC1
InChIInChI=1S/C14H18ClN3O3/c15-13-8-12(18(20)21)2-1-11(13)7-14(19)17-6-4-10-3-5-16-9-10/h1-2,8,10,16H,3-7,9H2,(H,17,19)
InChIKeyKJZGHEYGXJBVDF-UHFFFAOYSA-N
XLogP1.91
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.91
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

2-(4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 63630422
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159
2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63623606
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
2-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 119557297
3-[(2-chloro-4-nitrophenyl)methoxy]pyrrolidine
CID 62327911
2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403
3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81196282

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide (CID 119535731) is 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1Cl)NCCC1CCNC1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
The InChIKey is KJZGHEYGXJBVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-13-8-12(18(20)21)2-1-11(13)7-14(19)17-6-4-10-3-5-16-9-10/h1-2,8,10,16H,3-7,9H2,(H,17,19).
What are the key properties of 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide?
2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide has a molecular weight of 311.77 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide is sourced from PubChem (CID 119535731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).