2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid

C12H11Cl2NO4 — CID 174279250

IUPAC2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
SMILESC=C(C)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H11Cl2NO4/c1-6(2)10(11(16)17)19-12(18)15-7-3-4-8(13)9(14)5-7/h3-5,10H,1H2,2H3,(H,15,18)(H,16,17)
InChIKeyMSJGNXVVNYYHQK-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.57
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid

2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid (PubChem CID 174279250) has the molecular formula C12H11Cl2NO4 and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
PubChem CID174279250
Molecular FormulaC12H11Cl2NO4
Molecular Weight304.13 g/mol
Exact Mass303.01
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid
SMILESC=C(C)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H11Cl2NO4/c1-6(2)10(11(16)17)19-12(18)15-7-3-4-8(13)9(14)5-7/h3-5,10H,1H2,2H3,(H,15,18)(H,16,17)
InChIKeyMSJGNXVVNYYHQK-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
methyl 2-[(2,5-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150921
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)ethyl N-(3,4-dichlorophenyl)carbamate
CID 13124995
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
(3,5-dichlorophenyl) N-(3,4-dichlorophenyl)carbamate
CID 4318743
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
CID 159240660

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid (CID 174279250) is 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid is C=C(C)C(OC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid?
The InChIKey is MSJGNXVVNYYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO4/c1-6(2)10(11(16)17)19-12(18)15-7-3-4-8(13)9(14)5-7/h3-5,10H,1H2,2H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid?
2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid has a molecular weight of 304.13 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyloxy]-3-methylbut-3-enoic acid is sourced from PubChem (CID 174279250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).