trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

C21H17N3O4 — CID 6879431

IUPACtrans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C21H17N3O4/c25-21(19-12-18(19)14-5-2-1-3-6-14)23-22-13-17-9-10-20(28-17)15-7-4-8-16(11-15)24(26)27/h1-11,13,18-19H,12H2,(H,23,25)/b22-13+/t18-,19+/m1/s1
InChIKeySTRMEKCWSKYVMT-FNTCUZDCSA-N
MW375.38 g/mol
LogP4.11
Rot. Bonds6

About trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6879431) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID6879431
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Nametrans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C21H17N3O4/c25-21(19-12-18(19)14-5-2-1-3-6-14)23-22-13-17-9-10-20(28-17)15-7-4-8-16(11-15)24(26)27/h1-11,13,18-19H,12H2,(H,23,25)/b22-13+/t18-,19+/m1/s1
InChIKeySTRMEKCWSKYVMT-FNTCUZDCSA-N
XLogP4.11
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.11
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

[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]urea
CID 6870715
[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 5333106
N-(2-fluorophenyl)-2-[(2E)-2-{[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene}hydrazinyl]-2-oxoacetamide
CID 6866730
2-hydroxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6868808
N'-[(E)-(5-nitrofuran-2-yl)methylidene]-3-(4-propoxyphenyl)propanehydrazide
CID 9663344
2-(1-adamantyl)-N'-({5-nitro-2-furyl}methylene)acetohydrazide
CID 5721289
N'-[(5-methyl-2-furyl)methylene]-3-nitrobenzohydrazide
CID 6871954
N'-[(5-nitro-2-furyl)methylene]benzohydrazide
CID 5331853
Benzoic acid, 3-nitro-, (2-furanylmethylene)hydrazide
CID 6870802
ERK Inhibitor III
CID 5339183
4-({[5-(3-nitrophenyl)-2-furyl]methylene}amino)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 5335480
2-hydroxy-N-[(Z)-1-(5-nitrofuran-2-yl)ethylideneamino]-2,2-diphenylacetamide
CID 5440766

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6879431) is trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is STRMEKCWSKYVMT-FNTCUZDCSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-21(19-12-18(19)14-5-2-1-3-6-14)23-22-13-17-9-10-20(28-17)15-7-4-8-16(11-15)24(26)27/h1-11,13,18-19H,12H2,(H,23,25)/b22-13+/t18-,19+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6879431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).