6-chloro-4-methylhept-4-ene-2,3-diimine

C8H13ClN2 — CID 90887194

IUPAC6-chloro-4-methylhept-4-ene-2,3-diimine
SMILES[H]/N=C(C(C)=CC(C)Cl)\C(C)=N\[H]
InChIInChI=1S/C8H13ClN2/c1-5(4-6(2)9)8(11)7(3)10/h4,6,10-11H,1-3H3/b5-4?,10-7+,11-8-
InChIKeyDQDHYYMYVZHIPJ-NZXMKVBSSA-N
MW172.66 g/mol
LogP2.62
Rot. Bonds3

About 6-chloro-4-methylhept-4-ene-2,3-diimine

6-chloro-4-methylhept-4-ene-2,3-diimine (PubChem CID 90887194) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is 6-chloro-4-methylhept-4-ene-2,3-diimine.

Molecular Properties

Compound Name6-chloro-4-methylhept-4-ene-2,3-diimine
PubChem CID90887194
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name6-chloro-4-methylhept-4-ene-2,3-diimine
SMILES[H]/N=C(C(C)=CC(C)Cl)\C(C)=N\[H]
InChIInChI=1S/C8H13ClN2/c1-5(4-6(2)9)8(11)7(3)10/h4,6,10-11H,1-3H3/b5-4?,10-7+,11-8-
InChIKeyDQDHYYMYVZHIPJ-NZXMKVBSSA-N
XLogP2.62
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(chloromethyl)-1,1,1-trifluorohept-2-en-4-imine
CID 123820732
2-Methylhept-2-en-4-imine
CID 91215600
(3E)-3,6-dimethylhepta-3,6-diene-2,5-diimine
CID 91336852
(3Z)-3-ethylidene-6-methylhept-5-ene-2,4-diimine
CID 123347707
(Z)-1-chloro-3-methylhex-3-en-2-imine
CID 123601961
3-Methylhept-3-ene-2,6-diimine
CID 123609238
(3Z)-3-(1-chloroethylidene)hept-5-en-2-imine
CID 123935829
(5Z)-2-methylhepta-1,5-diene-3,4-diimine
CID 134527534
(E)-5-chloro-4-methyl-3-[(Z)-prop-1-enyl]hex-3-en-2-imine
CID 135190246
6-Methyl-3-methylidenehept-5-en-2-imine
CID 139423531
(Z)-4-imino-3-methylpent-2-enimidoyl chloride
CID 145498461
(Z)-1-chloro-4-(chloromethyl)hept-4-en-2-imine
CID 173869140

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methylhept-4-ene-2,3-diimine?
The IUPAC name of 6-chloro-4-methylhept-4-ene-2,3-diimine (CID 90887194) is 6-chloro-4-methylhept-4-ene-2,3-diimine.
What is the SMILES notation for 6-chloro-4-methylhept-4-ene-2,3-diimine?
The canonical SMILES for 6-chloro-4-methylhept-4-ene-2,3-diimine is [H]/N=C(C(C)=CC(C)Cl)\C(C)=N\[H].
What is the InChIKey of 6-chloro-4-methylhept-4-ene-2,3-diimine?
The InChIKey is DQDHYYMYVZHIPJ-NZXMKVBSSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-5(4-6(2)9)8(11)7(3)10/h4,6,10-11H,1-3H3/b5-4?,10-7+,11-8-.
What are the key properties of 6-chloro-4-methylhept-4-ene-2,3-diimine?
6-chloro-4-methylhept-4-ene-2,3-diimine has a molecular weight of 172.66 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-methylhept-4-ene-2,3-diimine is sourced from PubChem (CID 90887194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).