(1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane

C16H20N2O3 — CID 59353099

IUPAC(1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(/C=C2/C[C@H]3CC[C@@H](C2)N3C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-17-13-4-5-14(17)9-11(8-13)7-12-3-6-15(21-2)10-16(12)18(19)20/h3,6-7,10,13-14H,4-5,8-9H2,1-2H3/b11-7-/t13-,14+/m1/s1
InChIKeyBTQXAFKIGLZCSW-QCBUVIIYSA-N
MW288.35 g/mol
LogP3.24
Rot. Bonds3

About (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 59353099) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID59353099
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(/C=C2/C[C@H]3CC[C@@H](C2)N3C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-17-13-4-5-14(17)9-11(8-13)7-12-3-6-15(21-2)10-16(12)18(19)20/h3,6-7,10,13-14H,4-5,8-9H2,1-2H3/b11-7-/t13-,14+/m1/s1
InChIKeyBTQXAFKIGLZCSW-QCBUVIIYSA-N
XLogP3.24
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
CID 43717852

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane (CID 59353099) is (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane is COc1ccc(/C=C2/C[C@H]3CC[C@@H](C2)N3C)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is BTQXAFKIGLZCSW-QCBUVIIYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17-13-4-5-14(17)9-11(8-13)7-12-3-6-15(21-2)10-16(12)18(19)20/h3,6-7,10,13-14H,4-5,8-9H2,1-2H3/b11-7-/t13-,14+/m1/s1.
What are the key properties of (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 288.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-methoxy-2-nitrophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 59353099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).