sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate

C18H22Br2IN2NaO4 — CID 157187078

IUPACsodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate
SMILESCI.CNc1cc(C(=O)OC)ccc1Br.COC(=O)c1ccc(Br)c(N)c1.[H-].[Na+]
InChIInChI=1S/C9H10BrNO2.C8H8BrNO2.CH3I.Na.H/c1-11-8-5-6(9(12)13-2)3-4-7(8)10;1-12-8(11)5-2-3-6(9)7(10)4-5;1-2;;/h3-5,11H,1-2H3;2-4H,10H2,1H3;1H3;;/q;;;+1;-1
InChIKeyUFOXHXXXKNTNFA-UHFFFAOYSA-N
MW640.09 g/mol
LogP2.26
Rot. Bonds3

About sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate

sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate (PubChem CID 157187078) has the molecular formula C18H22Br2IN2NaO4 and a molecular weight of 640.09 g/mol. Its IUPAC name is sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate.

Molecular Properties

Compound Namesodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate
PubChem CID157187078
Molecular FormulaC18H22Br2IN2NaO4
Molecular Weight640.09 g/mol
Exact Mass637.89
IUPAC Namesodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate
SMILESCI.CNc1cc(C(=O)OC)ccc1Br.COC(=O)c1ccc(Br)c(N)c1.[H-].[Na+]
InChIInChI=1S/C9H10BrNO2.C8H8BrNO2.CH3I.Na.H/c1-11-8-5-6(9(12)13-2)3-4-7(8)10;1-12-8(11)5-2-3-6(9)7(10)4-5;1-2;;/h3-5,11H,1-2H3;2-4H,10H2,1H3;1H3;;/q;;;+1;-1
InChIKeyUFOXHXXXKNTNFA-UHFFFAOYSA-N
XLogP2.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.09
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
methyl 4-bromo-3-formamidobenzoate
CID 122687075
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
3-amino-4-bromo-N-methylsulfonylbenzamide
CID 107813359
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate?
The IUPAC name of sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate (CID 157187078) is sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate.
What is the SMILES notation for sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate?
The canonical SMILES for sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate is CI.CNc1cc(C(=O)OC)ccc1Br.COC(=O)c1ccc(Br)c(N)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate?
The InChIKey is UFOXHXXXKNTNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2.C8H8BrNO2.CH3I.Na.H/c1-11-8-5-6(9(12)13-2)3-4-7(8)10;1-12-8(11)5-2-3-6(9)7(10)4-5;1-2;;/h3-5,11H,1-2H3;2-4H,10H2,1H3;1H3;;/q;;;+1;-1.
What are the key properties of sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate?
sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate has a molecular weight of 640.09 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;iodomethane;methyl 3-amino-4-bromobenzoate;methyl 4-bromo-3-(methylamino)benzoate is sourced from PubChem (CID 157187078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).