(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C17H21N3O3 — CID 98198110

IUPAC(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O3/c1-11(12-6-5-7-13(10-12)20(22)23)18-19-16(21)15-14-8-3-4-9-17(14,15)2/h5-7,10,14-15H,3-4,8-9H2,1-2H3,(H,19,21)/b18-11-/t14-,15+,17-/m1/s1
InChIKeyLQXXVXKKVXXJSS-KYPNDKIWSA-N
MW315.37 g/mol
LogP3.26
Rot. Bonds4

About (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98198110) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98198110
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O3/c1-11(12-6-5-7-13(10-12)20(22)23)18-19-16(21)15-14-8-3-4-9-17(14,15)2/h5-7,10,14-15H,3-4,8-9H2,1-2H3,(H,19,21)/b18-11-/t14-,15+,17-/m1/s1
InChIKeyLQXXVXKKVXXJSS-KYPNDKIWSA-N
XLogP3.26
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,6R,7R)-1-methyl-N-[(Z)-1-phenylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98068928
(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98068940
(2R)-N-[1-(3-nitrophenyl)ethylideneamino]spiro[2.3]hexane-2-carboxamide
CID 739731
(1S,6R,7S)-N-[(Z)-1-(4-bromophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98084880
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
(1S,6S,7R)-1-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7276310
3-cyclohexyl-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 117071464
N-[1-[3-(cyclohexanecarbonylamino)phenyl]ethylideneamino]-3-nitrobenzamide
CID 1358532
(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829066
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 98198110) is (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is C/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is LQXXVXKKVXXJSS-KYPNDKIWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(12-6-5-7-13(10-12)20(22)23)18-19-16(21)15-14-8-3-4-9-17(14,15)2/h5-7,10,14-15H,3-4,8-9H2,1-2H3,(H,19,21)/b18-11-/t14-,15+,17-/m1/s1.
What are the key properties of (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98198110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).