N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C14H16ClN3O3 — CID 102890991

IUPACN-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C1NCC2CCCC21
InChIInChI=1S/C14H16ClN3O3/c15-9-4-5-11(12(6-9)18(20)21)17-14(19)13-10-3-1-2-8(10)7-16-13/h4-6,8,10,13,16H,1-3,7H2,(H,17,19)
InChIKeyWDOBCEGYZFBANG-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.57
Rot. Bonds3

About N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102890991) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102890991
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC NameN-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C1NCC2CCCC21
InChIInChI=1S/C14H16ClN3O3/c15-9-4-5-11(12(6-9)18(20)21)17-14(19)13-10-3-1-2-8(10)7-16-13/h4-6,8,10,13,16H,1-3,7H2,(H,17,19)
InChIKeyWDOBCEGYZFBANG-UHFFFAOYSA-N
XLogP2.57
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.57
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

N-(2-fluoro-5-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890637
N-(2-fluoro-4-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892807
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
N-(2,5-difluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890193
N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193364
N-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890355
N-(2,3,5-trifluorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892995
N-(2,6-dimethyl-3-pyridinyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893359
N-(3-chloro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 107680055
N-(4-carbamoyl-3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891367
N-(3-fluoro-4-hydroxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893200
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890177

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102890991) is N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])C1NCC2CCCC21.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is WDOBCEGYZFBANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c15-9-4-5-11(12(6-9)18(20)21)17-14(19)13-10-3-1-2-8(10)7-16-13/h4-6,8,10,13,16H,1-3,7H2,(H,17,19).
What are the key properties of N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 309.75 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102890991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).