(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole

C17H15ClN2O4 — CID 124785457

IUPAC(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
SMILESCN1C[C@@H]2c3ccccc3O[C@H](c3ccc(Cl)cc3)[C@@]2([N+](=O)[O-])O1
InChIInChI=1S/C17H15ClN2O4/c1-19-10-14-13-4-2-3-5-15(13)23-16(17(14,24-19)20(21)22)11-6-8-12(18)9-7-11/h2-9,14,16H,10H2,1H3/t14-,16-,17+/m1/s1
InChIKeyCAMKNCDHTBFJSA-OIISXLGYSA-N
MW346.77 g/mol
LogP3.41
Rot. Bonds2

About (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole

(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole (PubChem CID 124785457) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
PubChem CID124785457
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
SMILESCN1C[C@@H]2c3ccccc3O[C@H](c3ccc(Cl)cc3)[C@@]2([N+](=O)[O-])O1
InChIInChI=1S/C17H15ClN2O4/c1-19-10-14-13-4-2-3-5-15(13)23-16(17(14,24-19)20(21)22)11-6-8-12(18)9-7-11/h2-9,14,16H,10H2,1H3/t14-,16-,17+/m1/s1
InChIKeyCAMKNCDHTBFJSA-OIISXLGYSA-N
XLogP3.41
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.41
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

(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10337523
(6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
CID 71503868
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643
2-(4-chlorophenyl)-1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]
CID 12733487
2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
CID 42604323
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CID 177479041
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CID 46946639
5-(4-chlorophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4189353
(5R,10bS)-5-(4-chlorophenyl)-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555143
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole?
The IUPAC name of (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole (CID 124785457) is (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole.
What is the SMILES notation for (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole?
The canonical SMILES for (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole is CN1C[C@@H]2c3ccccc3O[C@H](c3ccc(Cl)cc3)[C@@]2([N+](=O)[O-])O1.
What is the InChIKey of (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole?
The InChIKey is CAMKNCDHTBFJSA-OIISXLGYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-19-10-14-13-4-2-3-5-15(13)23-16(17(14,24-19)20(21)22)11-6-8-12(18)9-7-11/h2-9,14,16H,10H2,1H3/t14-,16-,17+/m1/s1.
What are the key properties of (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole?
(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole has a molecular weight of 346.77 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole is sourced from PubChem (CID 124785457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).