(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide

C15H15N3O5 — CID 5401726

IUPAC(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CC12CCC2
InChIInChI=1S/C15H15N3O5/c19-14(10-6-15(10)2-1-3-15)17-16-7-9-4-12-13(23-8-22-12)5-11(9)18(20)21/h4-5,7,10H,1-3,6,8H2,(H,17,19)/b16-7-/t10-/m0/s1
InChIKeyGZRPKKZUSPUCLN-QOZZSIDGSA-N
MW317.30 g/mol
LogP1.96
Rot. Bonds4

About (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide

(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide (PubChem CID 5401726) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide
PubChem CID5401726
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide
SMILESO=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CC12CCC2
InChIInChI=1S/C15H15N3O5/c19-14(10-6-15(10)2-1-3-15)17-16-7-9-4-12-13(23-8-22-12)5-11(9)18(20)21/h4-5,7,10H,1-3,6,8H2,(H,17,19)/b16-7-/t10-/m0/s1
InChIKeyGZRPKKZUSPUCLN-QOZZSIDGSA-N
XLogP1.96
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.96
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

(1S,6R,7R)-1-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124763308
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
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
2-hydroxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 5404661
2-hydroxy-5-nitro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126052078
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462592
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6871748

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide?
The IUPAC name of (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide (CID 5401726) is (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide?
The canonical SMILES for (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide is O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CC12CCC2.
What is the InChIKey of (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide?
The InChIKey is GZRPKKZUSPUCLN-QOZZSIDGSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-14(10-6-15(10)2-1-3-15)17-16-7-9-4-12-13(23-8-22-12)5-11(9)18(20)21/h4-5,7,10H,1-3,6,8H2,(H,17,19)/b16-7-/t10-/m0/s1.
What are the key properties of (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide?
(2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide has a molecular weight of 317.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]spiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 5401726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).