(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone

C18H15N3O4 — CID 122144201

IUPAC(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1nc2c(C(=O)N3CCCc4c3cccc4[N+](=O)[O-])cccc2o1
InChIInChI=1S/C18H15N3O4/c1-11-19-17-13(5-2-9-16(17)25-11)18(22)20-10-4-6-12-14(20)7-3-8-15(12)21(23)24/h2-3,5,7-9H,4,6,10H2,1H3
InChIKeyJPBUIZQLKJYGQQ-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.64
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone

(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 122144201) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID122144201
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1nc2c(C(=O)N3CCCc4c3cccc4[N+](=O)[O-])cccc2o1
InChIInChI=1S/C18H15N3O4/c1-11-19-17-13(5-2-9-16(17)25-11)18(22)20-10-4-6-12-14(20)7-3-8-15(12)21(23)24/h2-3,5,7-9H,4,6,10H2,1H3
InChIKeyJPBUIZQLKJYGQQ-UHFFFAOYSA-N
XLogP3.64
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
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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Related Compounds

(5-chlorofuran-2-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 84589440
[(2S,5R)-5-methyloxolan-2-yl]-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 97326598
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
1-(5-methylsulfanyl-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78884446
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
CID 99820787
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone
CID 71919047
2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid
CID 4313762
(2-methylphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537041
(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 122144201) is (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1nc2c(C(=O)N3CCCc4c3cccc4[N+](=O)[O-])cccc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is JPBUIZQLKJYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-19-17-13(5-2-9-16(17)25-11)18(22)20-10-4-6-12-14(20)7-3-8-15(12)21(23)24/h2-3,5,7-9H,4,6,10H2,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone?
(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 337.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 122144201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).