methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate

C12H14BrN3O3 — CID 47442101

IUPACmethyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate
SMILESC=C(Br)CNC(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C12H14BrN3O3/c1-8(13)7-14-11(17)15-9-4-3-5-10(6-9)16-12(18)19-2/h3-6H,1,7H2,2H3,(H,16,18)(H2,14,15,17)
InChIKeyWAFAXAPDVLMPBZ-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.89
Rot. Bonds4

About methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate

methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate (PubChem CID 47442101) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate
PubChem CID47442101
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Namemethyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate
SMILESC=C(Br)CNC(=O)Nc1cccc(NC(=O)OC)c1
InChIInChI=1S/C12H14BrN3O3/c1-8(13)7-14-11(17)15-9-4-3-5-10(6-9)16-12(18)19-2/h3-6H,1,7H2,2H3,(H,16,18)(H2,14,15,17)
InChIKeyWAFAXAPDVLMPBZ-UHFFFAOYSA-N
XLogP2.89
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 114619451
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methyl 2-[(3-hydroxyphenyl)carbamoylamino]acetate
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methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
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methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
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2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
methyl N-(3-chlorophenyl)carbamate
CID 16529
methyl N-[3-[2-(1H-indol-3-yl)ethylcarbamoylamino]phenyl]carbamate
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1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea
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2-[3-(methoxycarbonylamino)phenyl]acetic acid
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CID 60733422

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate?
The IUPAC name of methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate (CID 47442101) is methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate?
The canonical SMILES for methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate is C=C(Br)CNC(=O)Nc1cccc(NC(=O)OC)c1.
What is the InChIKey of methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate?
The InChIKey is WAFAXAPDVLMPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-8(13)7-14-11(17)15-9-4-3-5-10(6-9)16-12(18)19-2/h3-6H,1,7H2,2H3,(H,16,18)(H2,14,15,17).
What are the key properties of methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate?
methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate has a molecular weight of 328.17 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2-bromoprop-2-enylcarbamoylamino)phenyl]carbamate is sourced from PubChem (CID 47442101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).