2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene

C15H16Cl5NO — CID 3032542

IUPAC2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene
SMILESC=CCN(CC=C)C(=O)CCl.ClCc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H12ClNO.C7H4Cl4/c1-3-5-10(6-4-2)8(11)7-9;8-3-4-1-2-5(9)7(11)6(4)10/h3-4H,1-2,5-7H2;1-2H,3H2
InChIKeyHYWRBSMKEHGIJK-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.81
Rot. Bonds6

About 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene

2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene (PubChem CID 3032542) has the molecular formula C15H16Cl5NO and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene.

Molecular Properties

Compound Name2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene
PubChem CID3032542
Molecular FormulaC15H16Cl5NO
Molecular Weight403.56 g/mol
Exact Mass400.97
IUPAC Name2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene
SMILESC=CCN(CC=C)C(=O)CCl.ClCc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H12ClNO.C7H4Cl4/c1-3-5-10(6-4-2)8(11)7-9;8-3-4-1-2-5(9)7(11)6(4)10/h3-4H,1-2,5-7H2;1-2H,3H2
InChIKeyHYWRBSMKEHGIJK-UHFFFAOYSA-N
XLogP5.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 25323216
5-[3,4-Dichlorophenyl]-N-isopropyl-N-methyl-2,4-pentadienamide
CID 5376466
3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide
CID 3608294
(E)-3-(3,4-dichlorophenyl)-N,N-diethylprop-2-enamide
CID 5874009
2-chloro-N-[(2,4-dichlorophenyl)methyl]-N-prop-2-enylacetamide
CID 9904155
(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
CID 13131891
2-Chloro-N-(2,4-dichloro-benzyl)-N-methyl-acetamide
CID 18941403
N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
CID 70540843
(E)-3-(2,3-dichlorophenyl)-1-(3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 173230799
3-(3,4-dichlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 895970
(2E)-3-(3,4-dichlorophenyl)-N,N-di(prop-2-en-1-yl)prop-2-enamide
CID 895971
3-(2,4-dichlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 3626724

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene?
The IUPAC name of 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene (CID 3032542) is 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene.
What is the SMILES notation for 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene?
The canonical SMILES for 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene is C=CCN(CC=C)C(=O)CCl.ClCc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene?
The InChIKey is HYWRBSMKEHGIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO.C7H4Cl4/c1-3-5-10(6-4-2)8(11)7-9;8-3-4-1-2-5(9)7(11)6(4)10/h3-4H,1-2,5-7H2;1-2H,3H2.
What are the key properties of 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene?
2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene has a molecular weight of 403.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(prop-2-enyl)acetamide;1,2,3-trichloro-4-(chloromethyl)benzene is sourced from PubChem (CID 3032542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).