trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C18H15N3O5 — CID 6555904

IUPACtrans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C18H15N3O5/c22-18(14-7-13(14)11-4-2-1-3-5-11)20-19-9-12-6-16-17(26-10-25-16)8-15(12)21(23)24/h1-6,8-9,13-14H,7,10H2,(H,20,22)/b19-9-/t13-,14+/m0/s1
InChIKeyLZSWPWDGFAPBDI-VXMDVLELSA-N
MW353.33 g/mol
LogP2.58
Rot. Bonds5

About trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 6555904) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID6555904
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Nametrans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C18H15N3O5/c22-18(14-7-13(14)11-4-2-1-3-5-11)20-19-9-12-6-16-17(26-10-25-16)8-15(12)21(23)24/h1-6,8-9,13-14H,7,10H2,(H,20,22)/b19-9-/t13-,14+/m0/s1
InChIKeyLZSWPWDGFAPBDI-VXMDVLELSA-N
XLogP2.58
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2832948
cis-(1R,2S)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975322
trans-(1S,2S)-N-[(2-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 1237032
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenoxyacetamide
CID 759290
(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide
CID 5401726
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
N-[(3-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 2828223
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-2-carboxamide
CID 872003
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 6555904) is trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is LZSWPWDGFAPBDI-VXMDVLELSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-18(14-7-13(14)11-4-2-1-3-5-11)20-19-9-12-6-16-17(26-10-25-16)8-15(12)21(23)24/h1-6,8-9,13-14H,7,10H2,(H,20,22)/b19-9-/t13-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 6555904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).