(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride

C8H7Cl5N2O2 — CID 11099888

IUPAC(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride
SMILESCCCN(C(=O)Cl)C(=O)/N=C(\Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C8H7Cl5N2O2/c1-2-3-15(7(13)16)8(17)14-6(12)4(9)5(10)11/h2-3H2,1H3/b14-6-
InChIKeySEKVFQGVDIIUAO-NSIKDUERSA-N
MW340.42 g/mol
LogP4.70
Rot. Bonds3

About (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride

(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride (PubChem CID 11099888) has the molecular formula C8H7Cl5N2O2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride.

Molecular Properties

Compound Name(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride
PubChem CID11099888
Molecular FormulaC8H7Cl5N2O2
Molecular Weight340.42 g/mol
Exact Mass337.90
IUPAC Name(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride
SMILESCCCN(C(=O)Cl)C(=O)/N=C(\Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C8H7Cl5N2O2/c1-2-3-15(7(13)16)8(17)14-6(12)4(9)5(10)11/h2-3H2,1H3/b14-6-
InChIKeySEKVFQGVDIIUAO-NSIKDUERSA-N
XLogP4.70
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1-chloroprop-1-enyl)-N-propylcarbamoyl chloride
CID 154207225
sulfanylmethyl N-carbonochloridoyl-N-propylcarbamate
CID 88834334
2-(dipropylamino)-2-oxoacetyl chloride
CID 131861907
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315
4-[(dipropylamino)methyl]benzoyl chloride
CID 15662524
propanoyl(propyl)carbamothioic S-acid
CID 144693567
acetic acid;azane;N,N-dimethylpropan-1-amine
CID 89442730
N-hexyl-N-methylcarbamoyl chloride
CID 23509235
4-oxoheptanethioyl chloride
CID 54463767
(Z)-2-chloro-3-(dipropylamino)prop-2-enoic acid
CID 175065950
3-[(dipropylamino)methyl]benzoyl chloride
CID 54263377
N-propylbutanehydrazide
CID 165487733

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride?
The IUPAC name of (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride (CID 11099888) is (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride.
What is the SMILES notation for (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride?
The canonical SMILES for (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride is CCCN(C(=O)Cl)C(=O)/N=C(\Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride?
The InChIKey is SEKVFQGVDIIUAO-NSIKDUERSA-N. The full InChI is InChI=1S/C8H7Cl5N2O2/c1-2-3-15(7(13)16)8(17)14-6(12)4(9)5(10)11/h2-3H2,1H3/b14-6-.
What are the key properties of (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride?
(1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride has a molecular weight of 340.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[carbonochloridoyl(propyl)carbamoyl]-2,3,3-trichloroprop-2-enimidoyl chloride is sourced from PubChem (CID 11099888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).