2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile

C21H19N3O3 — CID 126163692

IUPAC2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
SMILESCc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(OCC#N)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C21H19N3O3/c1-13-11-15(24(25)26)12-19-17-3-2-4-18(17)21(23-20(13)19)14-5-7-16(8-6-14)27-10-9-22/h2-3,5-8,11-12,17-18,21,23H,4,10H2,1H3/t17-,18-,21-/m1/s1
InChIKeyQTIDDCTVNLBTHL-DBXWQHBBSA-N
MW361.40 g/mol
LogP4.63
Rot. Bonds4

About 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile

2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile (PubChem CID 126163692) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
PubChem CID126163692
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
SMILESCc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(OCC#N)cc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C21H19N3O3/c1-13-11-15(24(25)26)12-19-17-3-2-4-18(17)21(23-20(13)19)14-5-7-16(8-6-14)27-10-9-22/h2-3,5-8,11-12,17-18,21,23H,4,10H2,1H3/t17-,18-,21-/m1/s1
InChIKeyQTIDDCTVNLBTHL-DBXWQHBBSA-N
XLogP4.63
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.63
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-[(3aS,4R,9bS)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 126165414
(3aS,4R,9bR)-4-(4-fluorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7442153
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824
(3aS,4S,9bS)-6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655795
6-methyl-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244212
6-methyl-4-(4-methylsulfanylphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244361
4-[(3aS,4S,9bS)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 51412697
2-methoxy-5-(6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17237730
(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40655787
2-[4-[(3aS,4R,9bR)-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 7437918
6-methyl-8-nitro-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241544
4-(4-methoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-ol
CID 17236283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile (CID 126163692) is 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile is Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(OCC#N)cc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
The InChIKey is QTIDDCTVNLBTHL-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-11-15(24(25)26)12-19-17-3-2-4-18(17)21(23-20(13)19)14-5-7-16(8-6-14)27-10-9-22/h2-3,5-8,11-12,17-18,21,23H,4,10H2,1H3/t17-,18-,21-/m1/s1.
What are the key properties of 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile?
2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile has a molecular weight of 361.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,4S,9bR)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile is sourced from PubChem (CID 126163692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).