(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C19H19N3O3 — CID 737063

IUPAC(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H19N3O3/c1-11-13(10-20)17(12-6-4-5-7-15(12)22(24)25)18-14(21-11)8-19(2,3)9-16(18)23/h4-7,17,21H,8-9H2,1-3H3/t17-/m1/s1
InChIKeyOJRFMIFSJAAETE-QGZVFWFLSA-N
MW337.38 g/mol
LogP3.72
Rot. Bonds2

About (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 737063) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID737063
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C19H19N3O3/c1-11-13(10-20)17(12-6-4-5-7-15(12)22(24)25)18-14(21-11)8-19(2,3)9-16(18)23/h4-7,17,21H,8-9H2,1-3H3/t17-/m1/s1
InChIKeyOJRFMIFSJAAETE-QGZVFWFLSA-N
XLogP3.72
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
CID 51056763
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 40540744
8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 3720230
7,7-dimethyl-4-(2-nitrophenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 69342394
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
2-(1H-indol-3-yl)-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955852
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896085
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 5216664

Frequently Asked Questions

What is the IUPAC name of (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 737063) is (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OJRFMIFSJAAETE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11-13(10-20)17(12-6-4-5-7-15(12)22(24)25)18-14(21-11)8-19(2,3)9-16(18)23/h4-7,17,21H,8-9H2,1-3H3/t17-/m1/s1.
What are the key properties of (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 737063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).