4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one

C14H18N2O3 — CID 7053327

IUPAC4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
SMILESCC(=O)CCc1cc2c(cc1[N+](=O)[O-])CC[C@H](C)N2
InChIInChI=1S/C14H18N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyBRUCOLSMZREDPO-VIFPVBQESA-N
MW262.31 g/mol
LogP2.86
Rot. Bonds4

About 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one

4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one (PubChem CID 7053327) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
PubChem CID7053327
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
SMILESCC(=O)CCc1cc2c(cc1[N+](=O)[O-])CC[C@H](C)N2
InChIInChI=1S/C14H18N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyBRUCOLSMZREDPO-VIFPVBQESA-N
XLogP2.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.86
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

N-hydroxy-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-amine oxide
CID 163160335
4-[6-[hydroxy(oxido)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
CID 163160336
2-[[(2S)-2-methyl-7-(3-oxobutyl)-1,2,3,4-tetrahydroquinolin-6-yl]diazenyl]benzoate
CID 7053322
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
CID 2749821
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
(2R)-6-fluoro-2-methyl-8-nitro-1,2,3,4-tetrahydroquinoline
CID 92982227
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
[(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
CID 6604363
[7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol
CID 4612
3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
CID 122059567
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
The IUPAC name of 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one (CID 7053327) is 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one.
What is the SMILES notation for 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
The canonical SMILES for 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one is CC(=O)CCc1cc2c(cc1[N+](=O)[O-])CC[C@H](C)N2.
What is the InChIKey of 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
The InChIKey is BRUCOLSMZREDPO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-3-5-11-8-14(16(18)19)12(6-4-10(2)17)7-13(11)15-9/h7-9,15H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one?
4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one is sourced from PubChem (CID 7053327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).