(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene

C8H8ClNO — CID 88578460

IUPAC(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene
SMILESC=C(Cl)/C=C\C(=C/C)N=C=O
InChIInChI=1S/C8H8ClNO/c1-3-8(10-6-11)5-4-7(2)9/h3-5H,2H2,1H3/b5-4-,8-3+
InChIKeyQKUJJLHRKDTFMA-UEQFWHKLSA-N
MW169.61 g/mol
LogP2.53
Rot. Bonds3

About (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene

(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene (PubChem CID 88578460) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene
PubChem CID88578460
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene
SMILESC=C(Cl)/C=C\C(=C/C)N=C=O
InChIInChI=1S/C8H8ClNO/c1-3-8(10-6-11)5-4-7(2)9/h3-5H,2H2,1H3/b5-4-,8-3+
InChIKeyQKUJJLHRKDTFMA-UEQFWHKLSA-N
XLogP2.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-isocyanatopenta-1,3-diene
CID 21026446
3-Isocyanatopenta-1,3-diene
CID 73734444
(3E)-3-isocyanato-6-methylhepta-1,3,5-triene
CID 88288464
(2E,4Z,6Z)-3-isocyanatoocta-2,4,6-triene
CID 88941487
(1E,3E)-1,5-dichloro-3-isocyanatopenta-1,3-diene
CID 89832993
(3Z,5E)-5-isocyanatohepta-1,3,5-triene
CID 117756030
(3E,5Z)-4-isocyanatohepta-1,3,5-triene
CID 117766449
Isocyanatocyclotetradecaheptaene
CID 123159954
6-Isocyanatohepta-1,3,5-triene
CID 123665155
2-Chloro-3-isocyanatohepta-2,4-diene
CID 123725103
Isocyanatocyclododecahexaene
CID 123853277
2-Isocyanatohexa-2,4-diene
CID 124021819

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene (CID 88578460) is (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene is C=C(Cl)/C=C\C(=C/C)N=C=O.
What is the InChIKey of (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene?
The InChIKey is QKUJJLHRKDTFMA-UEQFWHKLSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-3-8(10-6-11)5-4-7(2)9/h3-5H,2H2,1H3/b5-4-,8-3+.
What are the key properties of (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene?
(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene has a molecular weight of 169.61 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene is sourced from PubChem (CID 88578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).