(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine

C14H17N3O2S — CID 59621307

IUPAC(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
SMILESNC1=N[C@@]2(c3cccc([N+](=O)[O-])c3)CCCC[C@H]2CS1
InChIInChI=1S/C14H17N3O2S/c15-13-16-14(7-2-1-4-11(14)9-20-13)10-5-3-6-12(8-10)17(18)19/h3,5-6,8,11H,1-2,4,7,9H2,(H2,15,16)/t11-,14+/m0/s1
InChIKeyYBRMMWFBUUTGHX-SMDDNHRTSA-N
MW291.38 g/mol
LogP3.04
Rot. Bonds2

About (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine

(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine (PubChem CID 59621307) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine.

Molecular Properties

Compound Name(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
PubChem CID59621307
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
SMILESNC1=N[C@@]2(c3cccc([N+](=O)[O-])c3)CCCC[C@H]2CS1
InChIInChI=1S/C14H17N3O2S/c15-13-16-14(7-2-1-4-11(14)9-20-13)10-5-3-6-12(8-10)17(18)19/h3,5-6,8,11H,1-2,4,7,9H2,(H2,15,16)/t11-,14+/m0/s1
InChIKeyYBRMMWFBUUTGHX-SMDDNHRTSA-N
XLogP3.04
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
The IUPAC name of (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine (CID 59621307) is (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine.
What is the SMILES notation for (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
The canonical SMILES for (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine is NC1=N[C@@]2(c3cccc([N+](=O)[O-])c3)CCCC[C@H]2CS1.
What is the InChIKey of (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
The InChIKey is YBRMMWFBUUTGHX-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-13-16-14(7-2-1-4-11(14)9-20-13)10-5-3-6-12(8-10)17(18)19/h3,5-6,8,11H,1-2,4,7,9H2,(H2,15,16)/t11-,14+/m0/s1.
What are the key properties of (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine?
(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine has a molecular weight of 291.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine is sourced from PubChem (CID 59621307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).