trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C18H17N3O3 — CID 5409608

IUPACtrans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O3/c1-12(14-8-5-9-15(10-14)21(23)24)19-20-18(22)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,20,22)/b19-12+/t16-,17+/m0/s1
InChIKeyNVQHPGOTTFSGEK-LJNFXEMMSA-N
MW323.35 g/mol
LogP3.24
Rot. Bonds5

About trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 5409608) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID5409608
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Nametrans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O3/c1-12(14-8-5-9-15(10-14)21(23)24)19-20-18(22)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,20,22)/b19-12+/t16-,17+/m0/s1
InChIKeyNVQHPGOTTFSGEK-LJNFXEMMSA-N
XLogP3.24
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 5409608) is trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is NVQHPGOTTFSGEK-LJNFXEMMSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(14-8-5-9-15(10-14)21(23)24)19-20-18(22)17-11-16(17)13-6-3-2-4-7-13/h2-10,16-17H,11H2,1H3,(H,20,22)/b19-12+/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 5409608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).