4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid

C11H11Cl2NO2 — CID 70519545

IUPAC4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid
SMILESO=C(O)N(CC=CCCl)c1cccc(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c12-6-1-2-7-14(11(15)16)10-5-3-4-9(13)8-10/h1-5,8H,6-7H2,(H,15,16)
InChIKeyBYBYZRRJBYVBHB-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.62
Rot. Bonds4

About 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid

4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid (PubChem CID 70519545) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid.

Molecular Properties

Compound Name4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid
PubChem CID70519545
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid
SMILESO=C(O)N(CC=CCCl)c1cccc(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c12-6-1-2-7-14(11(15)16)10-5-3-4-9(13)8-10/h1-5,8H,6-7H2,(H,15,16)
InChIKeyBYBYZRRJBYVBHB-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropyl-(3-chlorophenyl)carbamic acid
CID 57372411
N-(chloromethyl)-N-(3-chlorophenyl)carbamoyl chloride
CID 21314741
chloromethyl-(3-chlorophenyl)carbamothioic S-acid
CID 163836176
2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
CID 61193082
S-ethyl N-(chloromethyl)-N-(3-chlorophenyl)carbamothioate
CID 154155907
(3-hydroxyphenyl)-prop-2-enylcarbamic acid
CID 70559245
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
CID 115348103
2-(N-acetyl-3-chloroanilino)-N-benzyl-N-phenylacetamide
CID 113171437

Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid?
The IUPAC name of 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid (CID 70519545) is 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid.
What is the SMILES notation for 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid?
The canonical SMILES for 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid is O=C(O)N(CC=CCCl)c1cccc(Cl)c1.
What is the InChIKey of 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid?
The InChIKey is BYBYZRRJBYVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c12-6-1-2-7-14(11(15)16)10-5-3-4-9(13)8-10/h1-5,8H,6-7H2,(H,15,16).
What are the key properties of 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid?
4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid has a molecular weight of 260.12 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-enyl-(3-chlorophenyl)carbamic acid is sourced from PubChem (CID 70519545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).