[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid

C13H12BrF2N5O3 — CID 174210946

IUPAC[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1nnn(Cc2cccc(Br)c2)c1=O)=C(F)F
InChIInChI=1S/C13H12BrF2N5O3/c14-10-3-1-2-8(4-10)6-20-13(24)21(19-18-20)7-9(11(15)16)5-17-12(22)23/h1-4,17H,5-7H2,(H,22,23)
InChIKeyDIYJUCGAQUSAKW-UHFFFAOYSA-N
MW404.17 g/mol
LogP1.67
Rot. Bonds6

About [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid

[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (PubChem CID 174210946) has the molecular formula C13H12BrF2N5O3 and a molecular weight of 404.17 g/mol. Its IUPAC name is [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
PubChem CID174210946
Molecular FormulaC13H12BrF2N5O3
Molecular Weight404.17 g/mol
Exact Mass403.01
IUPAC Name[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1nnn(Cc2cccc(Br)c2)c1=O)=C(F)F
InChIInChI=1S/C13H12BrF2N5O3/c14-10-3-1-2-8(4-10)6-20-13(24)21(19-18-20)7-9(11(15)16)5-17-12(22)23/h1-4,17H,5-7H2,(H,22,23)
InChIKeyDIYJUCGAQUSAKW-UHFFFAOYSA-N
XLogP1.67
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044453
[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
CID 166060484
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143
1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 132586291
2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
CID 114553473
2-[(3-bromophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218557
N-[(3-bromophenyl)methyl]-1-[(4-fluorophenyl)methyl]indazole-6-carboxamide
CID 53084695
1-[(3-bromophenyl)methyl]azepane-2,7-dione
CID 60976376
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63276901
1-[(3-fluorophenyl)methyl]-4-phenyltetrazol-5-one
CID 17482252
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63276738
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931543

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (CID 174210946) is [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is O=C(O)NCC(Cn1nnn(Cc2cccc(Br)c2)c1=O)=C(F)F.
What is the InChIKey of [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The InChIKey is DIYJUCGAQUSAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N5O3/c14-10-3-1-2-8(4-10)6-20-13(24)21(19-18-20)7-9(11(15)16)5-17-12(22)23/h1-4,17H,5-7H2,(H,22,23).
What are the key properties of [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
[2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid has a molecular weight of 404.17 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(3-bromophenyl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 174210946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).