cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide

C21H22BrN3O4 — CID 136835332

IUPACcis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C21H22BrN3O4/c1-21(2,3)14-6-4-12(5-7-14)16-10-17(16)20(27)24-23-11-13-8-15(25(28)29)9-18(22)19(13)26/h4-9,11,16-17,26H,10H2,1-3H3,(H,24,27)/b23-11+/t16-,17-/m0/s1
InChIKeyDOIWVXPOGQNOFB-FKDRWTFESA-N
MW460.33 g/mol
LogP4.61
Rot. Bonds5

About cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide (PubChem CID 136835332) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
PubChem CID136835332
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Namecis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1
InChIInChI=1S/C21H22BrN3O4/c1-21(2,3)14-6-4-12(5-7-14)16-10-17(16)20(27)24-23-11-13-8-15(25(28)29)9-18(22)19(13)26/h4-9,11,16-17,26H,10H2,1-3H3,(H,24,27)/b23-11+/t16-,17-/m0/s1
InChIKeyDOIWVXPOGQNOFB-FKDRWTFESA-N
XLogP4.61
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619506
cis-(1R,2S)-2-(4-tert-butylphenyl)-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135619509
cis-(1S,2R)-N-[(E)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 136896457
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 136695749
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
CID 42554251
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(4,5-dibromofuran-2-yl)methylideneamino]cyclopropane-1-carboxamide
CID 7108277
2-(4-tert-butylphenyl)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 135647151
trans-(1R,2R)-N-[(3-bromophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 129440790
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 40531830
4-[[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]benzoate
CID 7259971
2-(4-tert-butylphenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 6030425

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide (CID 136835332) is cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide is CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1.
What is the InChIKey of cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
The InChIKey is DOIWVXPOGQNOFB-FKDRWTFESA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-21(2,3)14-6-4-12(5-7-14)16-10-17(16)20(27)24-23-11-13-8-15(25(28)29)9-18(22)19(13)26/h4-9,11,16-17,26H,10H2,1-3H3,(H,24,27)/b23-11+/t16-,17-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide?
cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 136835332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).