N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid

C18H19BrN2O8 — CID 17367872

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
SMILESCOc1cc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C16H17BrN2O4.C2H2O4/c1-10-6-12(19(20)21)4-5-14(10)18-9-11-7-13(17)16(23-3)8-15(11)22-2;3-1(4)2(5)6/h4-8,18H,9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGPZXUQDDZJKGRJ-UHFFFAOYSA-N
MW471.26 g/mol
LogP3.45
Rot. Bonds6

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid (PubChem CID 17367872) has the molecular formula C18H19BrN2O8 and a molecular weight of 471.26 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
PubChem CID17367872
Molecular FormulaC18H19BrN2O8
Molecular Weight471.26 g/mol
Exact Mass470.03
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
SMILESCOc1cc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)cc1Br.O=C(O)C(=O)O
InChIInChI=1S/C16H17BrN2O4.C2H2O4/c1-10-6-12(19(20)21)4-5-14(10)18-9-11-7-13(17)16(23-3)8-15(11)22-2;3-1(4)2(5)6/h4-8,18H,9H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGPZXUQDDZJKGRJ-UHFFFAOYSA-N
XLogP3.45
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 53.45
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

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 1115738
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586
2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid (CID 17367872) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid is COc1cc(OC)c(CNc2ccc([N+](=O)[O-])cc2C)cc1Br.O=C(O)C(=O)O.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid?
The InChIKey is GPZXUQDDZJKGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4.C2H2O4/c1-10-6-12(19(20)21)4-5-14(10)18-9-11-7-13(17)16(23-3)8-15(11)22-2;3-1(4)2(5)6/h4-8,18H,9H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid has a molecular weight of 471.26 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid is sourced from PubChem (CID 17367872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).