(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine

C14H18N4O4S — CID 90248503

IUPAC(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine
SMILESCN1C(N)=N[C@@]2(CCCCc3ccc([N+](=O)[O-])cc32)CS1(=O)=O
InChIInChI=1S/C14H18N4O4S/c1-17-13(15)16-14(9-23(17,21)22)7-3-2-4-10-5-6-11(18(19)20)8-12(10)14/h5-6,8H,2-4,7,9H2,1H3,(H2,15,16)/t14-/m0/s1
InChIKeyXPLFAMDLDRKZKI-AWEZNQCLSA-N
MW338.39 g/mol
LogP1.11
Rot. Bonds1

About (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine

(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine (PubChem CID 90248503) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine.

Molecular Properties

Compound Name(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine
PubChem CID90248503
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine
SMILESCN1C(N)=N[C@@]2(CCCCc3ccc([N+](=O)[O-])cc32)CS1(=O)=O
InChIInChI=1S/C14H18N4O4S/c1-17-13(15)16-14(9-23(17,21)22)7-3-2-4-10-5-6-11(18(19)20)8-12(10)14/h5-6,8H,2-4,7,9H2,1H3,(H2,15,16)/t14-/m0/s1
InChIKeyXPLFAMDLDRKZKI-AWEZNQCLSA-N
XLogP1.11
TPSA118.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine?
The IUPAC name of (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine (CID 90248503) is (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine.
What is the SMILES notation for (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine?
The canonical SMILES for (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine is CN1C(N)=N[C@@]2(CCCCc3ccc([N+](=O)[O-])cc32)CS1(=O)=O.
What is the InChIKey of (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine?
The InChIKey is XPLFAMDLDRKZKI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-17-13(15)16-14(9-23(17,21)22)7-3-2-4-10-5-6-11(18(19)20)8-12(10)14/h5-6,8H,2-4,7,9H2,1H3,(H2,15,16)/t14-/m0/s1.
What are the key properties of (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine?
(5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine has a molecular weight of 338.39 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2'-methyl-3-nitro-1',1'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-6H-1,2,4-thiadiazine]-3'-amine is sourced from PubChem (CID 90248503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).