1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine

C16H15N3O5 — CID 29147903

IUPAC1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
SMILESCOc1ccccc1CN/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H15N3O5/c1-22-14-5-3-2-4-11(14)8-17-18-9-12-6-15-16(24-10-23-15)7-13(12)19(20)21/h2-7,9,17H,8,10H2,1H3/b18-9-
InChIKeyDLBUAOQCQASNAY-NVMNQCDNSA-N
MW329.31 g/mol
LogP2.46
Rot. Bonds6

About 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine

1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine (PubChem CID 29147903) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
PubChem CID29147903
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
SMILESCOc1ccccc1CN/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H15N3O5/c1-22-14-5-3-2-4-11(14)8-17-18-9-12-6-15-16(24-10-23-15)7-13(12)19(20)21/h2-7,9,17H,8,10H2,1H3/b18-9-
InChIKeyDLBUAOQCQASNAY-NVMNQCDNSA-N
XLogP2.46
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
The IUPAC name of 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine (CID 29147903) is 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
The canonical SMILES for 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine is COc1ccccc1CN/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
The InChIKey is DLBUAOQCQASNAY-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-22-14-5-3-2-4-11(14)8-17-18-9-12-6-15-16(24-10-23-15)7-13(12)19(20)21/h2-7,9,17H,8,10H2,1H3/b18-9-.
What are the key properties of 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine?
1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine has a molecular weight of 329.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine is sourced from PubChem (CID 29147903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).