(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline

C18H18N2O2 — CID 71606514

IUPAC(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
SMILESC=C(C)[C@@H]1Cc2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O2/c1-12(2)16-11-13-6-3-4-9-17(13)19-18(16)14-7-5-8-15(10-14)20(21)22/h3-10,16,18-19H,1,11H2,2H3/t16-,18-/m0/s1
InChIKeyWANWCOIBOUZOAC-WMZOPIPTSA-N
MW294.35 g/mol
LogP4.50
Rot. Bonds3

About (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline

(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline (PubChem CID 71606514) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
PubChem CID71606514
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
SMILESC=C(C)[C@@H]1Cc2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O2/c1-12(2)16-11-13-6-3-4-9-17(13)19-18(16)14-7-5-8-15(10-14)20(21)22/h3-10,16,18-19H,1,11H2,2H3/t16-,18-/m0/s1
InChIKeyWANWCOIBOUZOAC-WMZOPIPTSA-N
XLogP4.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(2R,3R)-2-(4-methoxyphenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
CID 71606353
(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404329
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
1-[(3aS,4S,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 740603
4-(furan-2-yl)-2-(3-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 4910551
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
1-(2-methyl-1,2,3,4-tetrahydroquinolin-3-yl)ethanone
CID 15269713
(3-nitrophenyl)cycloheptane
CID 142001294
N-[(3aS,4R,9bR)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 40521538
(2S)-4-ethoxy-2-(3-nitrophenyl)-2,3-dihydro-1H-pyridin-6-one
CID 11219202
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
CID 74604471

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline (CID 71606514) is (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline is C=C(C)[C@@H]1Cc2ccccc2N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline?
The InChIKey is WANWCOIBOUZOAC-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(2)16-11-13-6-3-4-9-17(13)19-18(16)14-7-5-8-15(10-14)20(21)22/h3-10,16,18-19H,1,11H2,2H3/t16-,18-/m0/s1.
What are the key properties of (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline?
(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline has a molecular weight of 294.35 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 71606514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).