1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene

C12H14ClNO2 — CID 117351956

IUPAC1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
SMILESCOc1cc(C(C)C)c(Cl)cc1CN=C=O
InChIInChI=1S/C12H14ClNO2/c1-8(2)10-5-12(16-3)9(4-11(10)13)6-14-7-15/h4-5,8H,6H2,1-3H3
InChIKeySAIOJQVRLQZMSD-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.31
Rot. Bonds4

About 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene

1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene (PubChem CID 117351956) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
PubChem CID117351956
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene
SMILESCOc1cc(C(C)C)c(Cl)cc1CN=C=O
InChIInChI=1S/C12H14ClNO2/c1-8(2)10-5-12(16-3)9(4-11(10)13)6-14-7-15/h4-5,8H,6H2,1-3H3
InChIKeySAIOJQVRLQZMSD-UHFFFAOYSA-N
XLogP3.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.31
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'}

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Related Compounds

1-chloro-5-(isocyanatomethyl)-2-methoxy-4-propan-2-ylbenzene
CID 117351955
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
1-(isocyanatomethyl)-2,5-dimethoxy-4-propan-2-yloxybenzene
CID 117380860
4-chloro-2-(isocyanatomethyl)-5-methoxyphenol
CID 117304574
1-chloro-5-(isocyanatomethyl)-2-methoxy-4-(methoxymethyl)benzene
CID 117356102
N-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]hydroxylamine
CID 117331725
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
5-(isocyanatomethyl)-4-methoxy-2-methylphenol
CID 117283431
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene (CID 117351956) is 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene is COc1cc(C(C)C)c(Cl)cc1CN=C=O.
What is the InChIKey of 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene?
The InChIKey is SAIOJQVRLQZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(2)10-5-12(16-3)9(4-11(10)13)6-14-7-15/h4-5,8H,6H2,1-3H3.
What are the key properties of 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene?
1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene has a molecular weight of 239.70 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(isocyanatomethyl)-4-methoxy-2-propan-2-ylbenzene is sourced from PubChem (CID 117351956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).