4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid

C17H17BrN2O8 — CID 163326602

IUPAC4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(CNc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H15BrN2O4.C2H2O4/c1-21-14-7-10(13(18(19)20)8-15(14)22-2)9-17-12-5-3-11(16)4-6-12;3-1(4)2(5)6/h3-8,17H,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUMSUKIBGAMRQPA-UHFFFAOYSA-N
MW457.23 g/mol
LogP3.14
Rot. Bonds6

About 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid

4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid (PubChem CID 163326602) has the molecular formula C17H17BrN2O8 and a molecular weight of 457.23 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
PubChem CID163326602
Molecular FormulaC17H17BrN2O8
Molecular Weight457.23 g/mol
Exact Mass456.02
IUPAC Name4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid
SMILESCOc1cc(CNc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C15H15BrN2O4.C2H2O4/c1-21-14-7-10(13(18(19)20)8-15(14)22-2)9-17-12-5-3-11(16)4-6-12;3-1(4)2(5)6/h3-8,17H,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUMSUKIBGAMRQPA-UHFFFAOYSA-N
XLogP3.14
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

4-bromo-N-[(5-bromo-2,4-dimethoxyphenyl)methyl]aniline;oxalic acid
CID 17367909
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
4-bromo-N-[(2,3,4-trimethoxyphenyl)methyl]aniline;oxalic acid
CID 171154855
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]aniline
CID 3061261
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031
CID 144773362
CID 144773362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
The IUPAC name of 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid (CID 163326602) is 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
The canonical SMILES for 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid is COc1cc(CNc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
The InChIKey is UMSUKIBGAMRQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4.C2H2O4/c1-21-14-7-10(13(18(19)20)8-15(14)22-2)9-17-12-5-3-11(16)4-6-12;3-1(4)2(5)6/h3-8,17H,9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid?
4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid has a molecular weight of 457.23 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline;oxalic acid is sourced from PubChem (CID 163326602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).