trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C17H15N3O3 — CID 1237032

IUPACtrans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17(15-10-14(15)12-6-2-1-3-7-12)19-18-11-13-8-4-5-9-16(13)20(22)23/h1-9,11,14-15H,10H2,(H,19,21)/t14-,15+/m1/s1
InChIKeyCHAMAPUBXFIHQO-CABCVRRESA-N
MW309.33 g/mol
LogP2.85
Rot. Bonds5

About trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 1237032) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID1237032
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Nametrans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NN=Cc1ccccc1[N+](=O)[O-])[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17(15-10-14(15)12-6-2-1-3-7-12)19-18-11-13-8-4-5-9-16(13)20(22)23/h1-9,11,14-15H,10H2,(H,19,21)/t14-,15+/m1/s1
InChIKeyCHAMAPUBXFIHQO-CABCVRRESA-N
XLogP2.85
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.85
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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Related Compounds

cis-(1R,2S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975322
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832948
trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6555904
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-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2828223
cis-(1S,2R)-2-(4-tert-butylphenyl)-N-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
CID 129438856
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]cyclopropane-1-carboxamide
CID 7297838
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
trans-(1R,2R)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5392525
(1R,6R)-N-[(2-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129431796

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 1237032) is trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(NN=Cc1ccccc1[N+](=O)[O-])[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is CHAMAPUBXFIHQO-CABCVRRESA-N. The full InChI is InChI=1S/C17H15N3O3/c21-17(15-10-14(15)12-6-2-1-3-7-12)19-18-11-13-8-4-5-9-16(13)20(22)23/h1-9,11,14-15H,10H2,(H,19,21)/t14-,15+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 1237032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).