3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride

C9H13Cl2N — CID 91261582

IUPAC3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride
SMILESC=C(CC)CC(Cl)=C/C(Cl)=N/C
InChIInChI=1S/C9H13Cl2N/c1-4-7(2)5-8(10)6-9(11)12-3/h6H,2,4-5H2,1,3H3/b8-6?,12-9-
InChIKeyAPTGVFDKFCHHNP-UDUACJRQSA-N
MW206.12 g/mol
LogP3.73
Rot. Bonds4

About 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride

3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride (PubChem CID 91261582) has the molecular formula C9H13Cl2N and a molecular weight of 206.12 g/mol. Its IUPAC name is 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride.

Molecular Properties

Compound Name3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride
PubChem CID91261582
Molecular FormulaC9H13Cl2N
Molecular Weight206.12 g/mol
Exact Mass205.04
IUPAC Name3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride
SMILESC=C(CC)CC(Cl)=C/C(Cl)=N/C
InChIInChI=1S/C9H13Cl2N/c1-4-7(2)5-8(10)6-9(11)12-3/h6H,2,4-5H2,1,3H3/b8-6?,12-9-
InChIKeyAPTGVFDKFCHHNP-UDUACJRQSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,5-dimethylhexa-2,5-dienimidoyl chloride
CID 90760612
N,3-dimethylhex-2-enimidoyl chloride
CID 90815478
2,8-Dichloro-3,7-dimethyl-4,5-dihydroazocine
CID 123835711
2,5,7-trichloro-3-ethyl-4H-azepine
CID 123888465
(Z)-N,3-dimethylpent-2-enimidoyl chloride
CID 132023743
2,7-dichloro-3-ethyl-4H-azepine
CID 149597937
(E)-3-chloro-N-methylpent-2-enimidoyl chloride
CID 167266759
2,3-dichloro-5-ethyl-4H-azepine
CID 170092693

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride?
The IUPAC name of 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride (CID 91261582) is 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride.
What is the SMILES notation for 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride?
The canonical SMILES for 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride is C=C(CC)CC(Cl)=C/C(Cl)=N/C.
What is the InChIKey of 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride?
The InChIKey is APTGVFDKFCHHNP-UDUACJRQSA-N. The full InChI is InChI=1S/C9H13Cl2N/c1-4-7(2)5-8(10)6-9(11)12-3/h6H,2,4-5H2,1,3H3/b8-6?,12-9-.
What are the key properties of 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride?
3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride has a molecular weight of 206.12 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-5-methylidenehept-2-enimidoyl chloride is sourced from PubChem (CID 91261582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).