(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C15H13ClN5O4+ — CID 7321933

IUPAC(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@]12C#N
InChIInChI=1S/C15H12ClN5O4/c1-24-15(25-2)14(7-18)11(13(14,6-17)12(19)20-15)9-5-8(21(22)23)3-4-10(9)16/h3-5,11H,1-2H3,(H2,19,20)/p+1/t11-,13-,14-/m1/s1
InChIKeyKIBRMZOKICFEAU-MRVWCRGKSA-O
MW362.75 g/mol
LogP-0.24
Rot. Bonds4

About (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 7321933) has the molecular formula C15H13ClN5O4+ and a molecular weight of 362.75 g/mol. Its IUPAC name is (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID7321933
Molecular FormulaC15H13ClN5O4+
Molecular Weight362.75 g/mol
Exact Mass362.07
IUPAC Name(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCOC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@]12C#N
InChIInChI=1S/C15H12ClN5O4/c1-24-15(25-2)14(7-18)11(13(14,6-17)12(19)20-15)9-5-8(21(22)23)3-4-10(9)16/h3-5,11H,1-2H3,(H2,19,20)/p+1/t11-,13-,14-/m1/s1
InChIKeyKIBRMZOKICFEAU-MRVWCRGKSA-O
XLogP-0.24
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.75
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607507
2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381963
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982374
2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3369670
1-[4-(2-chloro-5-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 102324236
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
methyl (4R)-4-(2-chloro-5-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367552
(5S)-5-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 129411077
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 7321933) is (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is COC1(OC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@@]12C#N.
What is the InChIKey of (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is KIBRMZOKICFEAU-MRVWCRGKSA-O. The full InChI is InChI=1S/C15H12ClN5O4/c1-24-15(25-2)14(7-18)11(13(14,6-17)12(19)20-15)9-5-8(21(22)23)3-4-10(9)16/h3-5,11H,1-2H3,(H2,19,20)/p+1/t11-,13-,14-/m1/s1.
What are the key properties of (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 362.75 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7321933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).