2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile

C20H16ClN3O3 — CID 126165414

IUPAC2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C20H16ClN3O3/c21-18-11-13(24(25)26)10-17-15-2-1-3-16(15)19(23-20(17)18)12-4-6-14(7-5-12)27-9-8-22/h1-2,4-7,10-11,15-16,19,23H,3,9H2/t15-,16-,19-/m0/s1
InChIKeyZGUMHUWQZIEMQF-BXWFABGCSA-N
MW381.82 g/mol
LogP4.98
Rot. Bonds4

About 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile

2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile (PubChem CID 126165414) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
PubChem CID126165414
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
SMILESN#CCOc1ccc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C20H16ClN3O3/c21-18-11-13(24(25)26)10-17-15-2-1-3-16(15)19(23-20(17)18)12-4-6-14(7-5-12)27-9-8-22/h1-2,4-7,10-11,15-16,19,23H,3,9H2/t15-,16-,19-/m0/s1
InChIKeyZGUMHUWQZIEMQF-BXWFABGCSA-N
XLogP4.98
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 126163692
2-[4-[(3aS,4R,9bR)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 7437918
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126176497
(3aR,4R,9bR)-6-chloro-4-(4-methylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126158860
(3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159652
2-[4-[(3aS,4S,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 11904304
2-[4-[(3aS,4S,9bR)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 7437938
2-[4-[(3aS,4S,9bS)-6,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 11900236
(3aR,4R,9bR)-6-chloro-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126163735
2-[4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 11897182
(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174317
(3aR,4S,9bR)-6-chloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7115476

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile (CID 126165414) is 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile is N#CCOc1ccc([C@@H]2Nc3c(Cl)cc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
The InChIKey is ZGUMHUWQZIEMQF-BXWFABGCSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c21-18-11-13(24(25)26)10-17-15-2-1-3-16(15)19(23-20(17)18)12-4-6-14(7-5-12)27-9-8-22/h1-2,4-7,10-11,15-16,19,23H,3,9H2/t15-,16-,19-/m0/s1.
What are the key properties of 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile has a molecular weight of 381.82 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile is sourced from PubChem (CID 126165414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).