(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C20H20BrN3O4 — CID 98104223

IUPAC(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C20H20BrN3O4/c1-20-9-3-2-4-15(20)18(20)19(25)23-22-11-13-6-8-17(28-13)14-7-5-12(24(26)27)10-16(14)21/h5-8,10-11,15,18H,2-4,9H2,1H3,(H,23,25)/b22-11-/t15-,18-,20+/m1/s1
InChIKeyMRCJFALIWMVDDH-CFNYCBHXSA-N
MW446.30 g/mol
LogP4.89
Rot. Bonds5

About (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98104223) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98104223
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C20H20BrN3O4/c1-20-9-3-2-4-15(20)18(20)19(25)23-22-11-13-6-8-17(28-13)14-7-5-12(24(26)27)10-16(14)21/h5-8,10-11,15,18H,2-4,9H2,1H3,(H,23,25)/b22-11-/t15-,18-,20+/m1/s1
InChIKeyMRCJFALIWMVDDH-CFNYCBHXSA-N
XLogP4.89
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.89
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

2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126054974
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695
(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 98161444
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4036046
ethyl 4-[5-[(Z)-[[(1R,6S,7R)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98828365
(1S,6R,7R)-1-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124763308

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98104223) is (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is MRCJFALIWMVDDH-CFNYCBHXSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-20-9-3-2-4-15(20)18(20)19(25)23-22-11-13-6-8-17(28-13)14-7-5-12(24(26)27)10-16(14)21/h5-8,10-11,15,18H,2-4,9H2,1H3,(H,23,25)/b22-11-/t15-,18-,20+/m1/s1.
What are the key properties of (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98104223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).