(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine

C12H13N3O2S — CID 71183849

IUPAC(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
SMILESNC1=N[C@]2(c3cccc([N+](=O)[O-])c3)C[C@@H]2CCS1
InChIInChI=1S/C12H13N3O2S/c13-11-14-12(7-9(12)4-5-18-11)8-2-1-3-10(6-8)15(16)17/h1-3,6,9H,4-5,7H2,(H2,13,14)/t9-,12-/m0/s1
InChIKeyWIKXXLYSHRBFSS-CABZTGNLSA-N
MW263.32 g/mol
LogP2.26
Rot. Bonds2

About (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine

(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine (PubChem CID 71183849) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine.

Molecular Properties

Compound Name(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
PubChem CID71183849
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
SMILESNC1=N[C@]2(c3cccc([N+](=O)[O-])c3)C[C@@H]2CCS1
InChIInChI=1S/C12H13N3O2S/c13-11-14-12(7-9(12)4-5-18-11)8-2-1-3-10(6-8)15(16)17/h1-3,6,9H,4-5,7H2,(H2,13,14)/t9-,12-/m0/s1
InChIKeyWIKXXLYSHRBFSS-CABZTGNLSA-N
XLogP2.26
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.26
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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Related Compounds

methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid
CID 123262435
(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 59621307
(1S,7S)-1-(2-fluorophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
CID 71202291
2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024
2-(3-nitrophenyl)spiro[3.6]decan-2-amine
CID 103194041
2-(3-nitrophenyl)spiro[3.5]nonan-2-amine
CID 103194032
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
cyclopropane;3-nitroaniline
CID 175468087
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
7a-(2-fluoro-5-nitrophenyl)-5-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 67279118
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
The IUPAC name of (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine (CID 71183849) is (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine.
What is the SMILES notation for (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
The canonical SMILES for (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine is NC1=N[C@]2(c3cccc([N+](=O)[O-])c3)C[C@@H]2CCS1.
What is the InChIKey of (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
The InChIKey is WIKXXLYSHRBFSS-CABZTGNLSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-11-14-12(7-9(12)4-5-18-11)8-2-1-3-10(6-8)15(16)17/h1-3,6,9H,4-5,7H2,(H2,13,14)/t9-,12-/m0/s1.
What are the key properties of (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine?
(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine has a molecular weight of 263.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine is sourced from PubChem (CID 71183849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).