N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine

C7H7ClN2O — CID 134361316

IUPACN-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine
SMILESC=N/C(Cl)=C\C=C(/C)N=C=O
InChIInChI=1S/C7H7ClN2O/c1-6(10-5-11)3-4-7(8)9-2/h3-4H,2H2,1H3/b6-3+,7-4-
InChIKeyMJMOBTKGTHFCHJ-JOVCIAKGSA-N
MW170.60 g/mol
LogP2.01
Rot. Bonds3

About N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine

N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine (PubChem CID 134361316) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine
PubChem CID134361316
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC NameN-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine
SMILESC=N/C(Cl)=C\C=C(/C)N=C=O
InChIInChI=1S/C7H7ClN2O/c1-6(10-5-11)3-4-7(8)9-2/h3-4H,2H2,1H3/b6-3+,7-4-
InChIKeyMJMOBTKGTHFCHJ-JOVCIAKGSA-N
XLogP2.01
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine (CID 134361316) is N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine is C=N/C(Cl)=C\C=C(/C)N=C=O.
What is the InChIKey of N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine?
The InChIKey is MJMOBTKGTHFCHJ-JOVCIAKGSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-6(10-5-11)3-4-7(8)9-2/h3-4H,2H2,1H3/b6-3+,7-4-.
What are the key properties of N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine?
N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine has a molecular weight of 170.60 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine is sourced from PubChem (CID 134361316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).