methyl 4-[(bromoamino)carbamoyl]benzoate

C9H9BrN2O3 — CID 174504364

IUPACmethyl 4-[(bromoamino)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNBr)cc1
InChIInChI=1S/C9H9BrN2O3/c1-15-9(14)7-4-2-6(3-5-7)8(13)11-12-10/h2-5,12H,1H3,(H,11,13)
InChIKeyILTHRLZIJFLZCM-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.02
Rot. Bonds3

About methyl 4-[(bromoamino)carbamoyl]benzoate

methyl 4-[(bromoamino)carbamoyl]benzoate (PubChem CID 174504364) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is methyl 4-[(bromoamino)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(bromoamino)carbamoyl]benzoate
PubChem CID174504364
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Namemethyl 4-[(bromoamino)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNBr)cc1
InChIInChI=1S/C9H9BrN2O3/c1-15-9(14)7-4-2-6(3-5-7)8(13)11-12-10/h2-5,12H,1H3,(H,11,13)
InChIKeyILTHRLZIJFLZCM-UHFFFAOYSA-N
XLogP1.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-(chlorocarbamoyl)benzoate
CID 87175338
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[[(2-hydroxybenzoyl)amino]carbamoyl]benzoate
CID 27693462
CID 159177716
CID 159177716
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(bromoamino)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(bromoamino)carbamoyl]benzoate (CID 174504364) is methyl 4-[(bromoamino)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(bromoamino)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(bromoamino)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNBr)cc1.
What is the InChIKey of methyl 4-[(bromoamino)carbamoyl]benzoate?
The InChIKey is ILTHRLZIJFLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-15-9(14)7-4-2-6(3-5-7)8(13)11-12-10/h2-5,12H,1H3,(H,11,13).
What are the key properties of methyl 4-[(bromoamino)carbamoyl]benzoate?
methyl 4-[(bromoamino)carbamoyl]benzoate has a molecular weight of 273.09 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(bromoamino)carbamoyl]benzoate is sourced from PubChem (CID 174504364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).