1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid

C18H18N2O9 — CID 17367844

IUPAC1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H16N2O5.C2H2O4/c1-21-13-4-2-11(3-5-13)8-17-9-12-6-15-16(23-10-22-15)7-14(12)18(19)20;3-1(4)2(5)6/h2-7,17H,8-10H2,1H3;(H,3,4)(H,5,6)
InChIKeySURNQLBGWQIQKD-UHFFFAOYSA-N
MW406.35 g/mol
LogP1.78
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid

1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid (PubChem CID 17367844) has the molecular formula C18H18N2O9 and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid
PubChem CID17367844
Molecular FormulaC18H18N2O9
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Name1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid
SMILESCOc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H16N2O5.C2H2O4/c1-21-13-4-2-11(3-5-13)8-17-9-12-6-15-16(23-10-22-15)7-14(12)18(19)20;3-1(4)2(5)6/h2-7,17H,8-10H2,1H3;(H,3,4)(H,5,6)
InChIKeySURNQLBGWQIQKD-UHFFFAOYSA-N
XLogP1.78
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid?
The IUPAC name of 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid (CID 17367844) is 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid is COc1ccc(CNCc2cc3c(cc2[N+](=O)[O-])OCO3)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid?
The InChIKey is SURNQLBGWQIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5.C2H2O4/c1-21-13-4-2-11(3-5-13)8-17-9-12-6-15-16(23-10-22-15)7-14(12)18(19)20;3-1(4)2(5)6/h2-7,17H,8-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid?
1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid has a molecular weight of 406.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]methanamine;oxalic acid is sourced from PubChem (CID 17367844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).