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

C8H9NO — CID 135173533

IUPAC(3Z,5Z)-2-isocyanatohepta-1,3,5-triene
SMILESC=C(/C=C\C=C/C)N=C=O
InChIInChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,2H2,1H3/b4-3-,6-5-
InChIKeyPFSUJLGBEOQXDJ-OUPQRBNQSA-N
MW135.17 g/mol
LogP1.97
Rot. Bonds3

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

(3Z,5Z)-2-isocyanatohepta-1,3,5-triene (PubChem CID 135173533) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (3Z,5Z)-2-isocyanatohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-2-isocyanatohepta-1,3,5-triene
PubChem CID135173533
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(3Z,5Z)-2-isocyanatohepta-1,3,5-triene
SMILESC=C(/C=C\C=C/C)N=C=O
InChIInChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,2H2,1H3/b4-3-,6-5-
InChIKeyPFSUJLGBEOQXDJ-OUPQRBNQSA-N
XLogP1.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.97
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

2-methylhepta-1,3,5-triene
CID 54571604
(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene
CID 142884054
ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
CID 176938784
octa-1,4,6-trien-3-one
CID 85299948
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
(3Z,5Z)-N'-methyl-2-methylidenehepta-3,5-dienimidamide
CID 145063877
N-[(3E,5Z,7Z)-nona-1,3,5,7-tetraen-2-yl]-1-phenylethanimine
CID 144989648
(3Z,5Z)-2-(chloromethyl)hepta-1,3,5-triene
CID 143341887
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2-isocyanatohepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-2-isocyanatohepta-1,3,5-triene (CID 135173533) is (3Z,5Z)-2-isocyanatohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-2-isocyanatohepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-2-isocyanatohepta-1,3,5-triene is C=C(/C=C\C=C/C)N=C=O.
What is the InChIKey of (3Z,5Z)-2-isocyanatohepta-1,3,5-triene?
The InChIKey is PFSUJLGBEOQXDJ-OUPQRBNQSA-N. The full InChI is InChI=1S/C8H9NO/c1-3-4-5-6-8(2)9-7-10/h3-6H,2H2,1H3/b4-3-,6-5-.
What are the key properties of (3Z,5Z)-2-isocyanatohepta-1,3,5-triene?
(3Z,5Z)-2-isocyanatohepta-1,3,5-triene has a molecular weight of 135.17 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-isocyanatohepta-1,3,5-triene is sourced from PubChem (CID 135173533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).