1-isocyano-3-[(E)-2-methoxyethenyl]benzene

C10H9NO — CID 58423983

IUPAC1-isocyano-3-[(E)-2-methoxyethenyl]benzene
SMILES[C-]#[N+]c1cccc(/C=C/OC)c1
InChIInChI=1S/C10H9NO/c1-11-10-5-3-4-9(8-10)6-7-12-2/h3-8H,2H3/b7-6+
InChIKeyYZYINGORIZWISA-VOTSOKGWSA-N
MW159.19 g/mol
LogP2.85
Rot. Bonds2

About 1-isocyano-3-[(E)-2-methoxyethenyl]benzene

1-isocyano-3-[(E)-2-methoxyethenyl]benzene (PubChem CID 58423983) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-isocyano-3-[(E)-2-methoxyethenyl]benzene.

Molecular Properties

Compound Name1-isocyano-3-[(E)-2-methoxyethenyl]benzene
PubChem CID58423983
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-isocyano-3-[(E)-2-methoxyethenyl]benzene
SMILES[C-]#[N+]c1cccc(/C=C/OC)c1
InChIInChI=1S/C10H9NO/c1-11-10-5-3-4-9(8-10)6-7-12-2/h3-8H,2H3/b7-6+
InChIKeyYZYINGORIZWISA-VOTSOKGWSA-N
XLogP2.85
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethenyl)phenol
CID 175460679
1-bromo-3-[(E)-2-methoxyethenyl]benzene
CID 67543608
1-bromo-3-[(Z)-2-methoxyethenyl]benzene
CID 172866620
3-[(E)-2-methoxyethenyl]aniline
CID 71681260
3-(2-methoxyethenyl)benzoic acid
CID 70467435
methyl 3-(2-methoxyethenyl)benzoate
CID 67019210
1-(bromomethoxy)-3-[(E)-2-methoxyethenyl]benzene
CID 67669903
2-methoxyethenylbenzene;triazine
CID 161264101
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
1-chloro-3-isocyanobenzene
CID 2771570
1-isocyano-4-[(E)-2-phenylethenyl]benzene
CID 122188192
2-iodo-1-methoxy-4-[(E)-2-methoxyethenyl]benzene
CID 155006658

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-[(E)-2-methoxyethenyl]benzene?
The IUPAC name of 1-isocyano-3-[(E)-2-methoxyethenyl]benzene (CID 58423983) is 1-isocyano-3-[(E)-2-methoxyethenyl]benzene.
What is the SMILES notation for 1-isocyano-3-[(E)-2-methoxyethenyl]benzene?
The canonical SMILES for 1-isocyano-3-[(E)-2-methoxyethenyl]benzene is [C-]#[N+]c1cccc(/C=C/OC)c1.
What is the InChIKey of 1-isocyano-3-[(E)-2-methoxyethenyl]benzene?
The InChIKey is YZYINGORIZWISA-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9NO/c1-11-10-5-3-4-9(8-10)6-7-12-2/h3-8H,2H3/b7-6+.
What are the key properties of 1-isocyano-3-[(E)-2-methoxyethenyl]benzene?
1-isocyano-3-[(E)-2-methoxyethenyl]benzene has a molecular weight of 159.19 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-[(E)-2-methoxyethenyl]benzene is sourced from PubChem (CID 58423983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).