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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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).