(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one

C16H13ClN2O3 — CID 122378983

IUPAC(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
SMILESCc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])C2=O
InChIInChI=1S/C16H13ClN2O3/c1-9-3-2-4-12-13(9)18-14(15(16(12)20)19(21)22)10-5-7-11(17)8-6-10/h2-8,14-15,18H,1H3/t14-,15-/m1/s1
InChIKeyHRNVLNYCWQPUJK-HUUCEWRRSA-N
MW316.74 g/mol
LogP3.64
Rot. Bonds2

About (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one

(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one (PubChem CID 122378983) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one.

Molecular Properties

Compound Name(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
PubChem CID122378983
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
SMILESCc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])C2=O
InChIInChI=1S/C16H13ClN2O3/c1-9-3-2-4-12-13(9)18-14(15(16(12)20)19(21)22)10-5-7-11(17)8-6-10/h2-8,14-15,18H,1H3/t14-,15-/m1/s1
InChIKeyHRNVLNYCWQPUJK-HUUCEWRRSA-N
XLogP3.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

(2R,3R)-2-(4-methoxyphenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one
CID 122378979
2,3,8-trimethyl-2,3-dihydro-1H-quinolin-4-one
CID 54239079
(3aS,4S,9bR)-4-(4-chlorophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121824
(3aS,4R,9bR)-6-methyl-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1238371
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4638664
(4S)-4-(3-chlorophenyl)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215835
(3aS,4R,9bR)-4-(4-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677787
(2E)-2-ethylidene-3,8-dimethyl-1H-quinolin-4-one
CID 144561524
3-bromo-8-methyl-2,3-dihydro-1H-quinolin-4-one
CID 130137705
4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine
CID 54249071
(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 (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
The IUPAC name of (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one (CID 122378983) is (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one.
What is the SMILES notation for (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
The canonical SMILES for (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one is Cc1cccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])C2=O.
What is the InChIKey of (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
The InChIKey is HRNVLNYCWQPUJK-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-9-3-2-4-12-13(9)18-14(15(16(12)20)19(21)22)10-5-7-11(17)8-6-10/h2-8,14-15,18H,1H3/t14-,15-/m1/s1.
What are the key properties of (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one?
(2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one has a molecular weight of 316.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-chlorophenyl)-8-methyl-3-nitro-2,3-dihydro-1H-quinolin-4-one is sourced from PubChem (CID 122378983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).