(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C18H23N3O4 — CID 98068940

IUPAC(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-11(12-7-8-15(25-3)14(10-12)21(23)24)19-20-17(22)16-13-6-4-5-9-18(13,16)2/h7-8,10,13,16H,4-6,9H2,1-3H3,(H,20,22)/b19-11-/t13-,16+,18+/m1/s1
InChIKeyMSIQBURIIGTNAF-QQKHEBFDSA-N
MW345.40 g/mol
LogP3.27
Rot. Bonds5

About (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98068940) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98068940
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-11(12-7-8-15(25-3)14(10-12)21(23)24)19-20-17(22)16-13-6-4-5-9-18(13,16)2/h7-8,10,13,16H,4-6,9H2,1-3H3,(H,20,22)/b19-11-/t13-,16+,18+/m1/s1
InChIKeyMSIQBURIIGTNAF-QQKHEBFDSA-N
XLogP3.27
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98198110
(1S,6S,7S)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11894540
(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98084880
(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11917279
(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98068928
(3S,4R)-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 1015447
(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829066
2-hydroxy-N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,2-diphenylacetamide
CID 1113261
N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126338124
(1S,6R,7S)-1-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98093244
2-hydroxy-N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-phenylacetamide
CID 5334872
N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5335115

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98068940) is (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is COc1ccc(/C(C)=N\NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc1[N+](=O)[O-].
What is the InChIKey of (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is MSIQBURIIGTNAF-QQKHEBFDSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(12-7-8-15(25-3)14(10-12)21(23)24)19-20-17(22)16-13-6-4-5-9-18(13,16)2/h7-8,10,13,16H,4-6,9H2,1-3H3,(H,20,22)/b19-11-/t13-,16+,18+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98068940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).