1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene

C10H8ClNO — CID 117268015

IUPAC1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
SMILESO=C=NC/C=C\c1cccc(Cl)c1
InChIInChI=1S/C10H8ClNO/c11-10-5-1-3-9(7-10)4-2-6-12-8-13/h1-5,7H,6H2/b4-2-
InChIKeyDHDZKEPZUUZQSJ-RQOWECAXSA-N
MW193.63 g/mol
LogP2.69
Rot. Bonds3

About 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene

1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene (PubChem CID 117268015) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
PubChem CID117268015
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
SMILESO=C=NC/C=C\c1cccc(Cl)c1
InChIInChI=1S/C10H8ClNO/c11-10-5-1-3-9(7-10)4-2-6-12-8-13/h1-5,7H,6H2/b4-2-
InChIKeyDHDZKEPZUUZQSJ-RQOWECAXSA-N
XLogP2.69
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.69
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'}

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Related Compounds

1-fluoro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
CID 117268014
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
1-chloro-3-[(E)-2-nitrosoethenyl]benzene
CID 174857866
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
CID 10732793
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
3-(3-chlorophenyl)prop-2-enal
CID 2763111
1-chloro-3-[2-(4-chlorophenyl)ethenyl]benzene
CID 66772159
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene?
The IUPAC name of 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene (CID 117268015) is 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene.
What is the SMILES notation for 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene?
The canonical SMILES for 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene is O=C=NC/C=C\c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene?
The InChIKey is DHDZKEPZUUZQSJ-RQOWECAXSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-10-5-1-3-9(7-10)4-2-6-12-8-13/h1-5,7H,6H2/b4-2-.
What are the key properties of 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene?
1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene has a molecular weight of 193.63 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene is sourced from PubChem (CID 117268015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).