methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate

C10H12BrN3O3 — CID 143854974

IUPACmethyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)NC(C)Br)c1
InChIInChI=1S/C10H12BrN3O3/c1-6(11)13-10(16)14-8-5-7(3-4-12-8)9(15)17-2/h3-6H,1-2H3,(H2,12,13,14,16)
InChIKeyOPAWLEVYOMKPAL-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate

methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate (PubChem CID 143854974) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate
PubChem CID143854974
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Namemethyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)NC(C)Br)c1
InChIInChI=1S/C10H12BrN3O3/c1-6(11)13-10(16)14-8-5-7(3-4-12-8)9(15)17-2/h3-6H,1-2H3,(H2,12,13,14,16)
InChIKeyOPAWLEVYOMKPAL-UHFFFAOYSA-N
XLogP1.73
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
methyl 2-(trideuteriomethylamino)pyridine-4-carboxylate
CID 155292007
4-[(4-methoxycarbonyl-2-pyridinyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089442
methyl 2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]pyridine-4-carboxylate
CID 155916138
methyl 2-[(3-methylbenzoyl)amino]pyridine-4-carboxylate
CID 171703679
2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 83834716
methyl 2-[[6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]pyridine-4-carboxylate
CID 118712299
methyl 2-(2-thiophen-2-ylethylcarbamoylamino)pyridine-4-carboxylate
CID 122141163
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate (CID 143854974) is methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)NC(C)Br)c1.
What is the InChIKey of methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate?
The InChIKey is OPAWLEVYOMKPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-6(11)13-10(16)14-8-5-7(3-4-12-8)9(15)17-2/h3-6H,1-2H3,(H2,12,13,14,16).
What are the key properties of methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate?
methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate has a molecular weight of 302.13 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate is sourced from PubChem (CID 143854974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).