5-chloro-2-isocyanato-N-methylaniline

C8H7ClN2O — CID 169354877

IUPAC5-chloro-2-isocyanato-N-methylaniline
SMILESCNc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C8H7ClN2O/c1-10-8-4-6(9)2-3-7(8)11-5-12/h2-4,10H,1H3
InChIKeyGYGYPICDCYDVTM-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.35
Rot. Bonds2

About 5-chloro-2-isocyanato-N-methylaniline

5-chloro-2-isocyanato-N-methylaniline (PubChem CID 169354877) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 5-chloro-2-isocyanato-N-methylaniline.

Molecular Properties

Compound Name5-chloro-2-isocyanato-N-methylaniline
PubChem CID169354877
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name5-chloro-2-isocyanato-N-methylaniline
SMILESCNc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C8H7ClN2O/c1-10-8-4-6(9)2-3-7(8)11-5-12/h2-4,10H,1H3
InChIKeyGYGYPICDCYDVTM-UHFFFAOYSA-N
XLogP2.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

4-chloro-1-N,2-N-dimethylbenzene-1,2-diamine
CID 12589570
4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
CID 88740362
2-fluoro-4-isocyanato-N-methylaniline
CID 83383237
2,4-dichloro-N-methylaniline
CID 2800935
(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
CID 169352086
5-chloro-N-methyl-2-methylsulfanylaniline
CID 82264896
5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole
CID 169353494
1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
CID 88839912
2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
CID 169352506
2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
CID 169355399
5-chloro-2-(methylamino)benzenesulfonamide
CID 44590431
3-fluoro-6-isocyanato-2-methylphenol
CID 169354327

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-isocyanato-N-methylaniline?
The IUPAC name of 5-chloro-2-isocyanato-N-methylaniline (CID 169354877) is 5-chloro-2-isocyanato-N-methylaniline.
What is the SMILES notation for 5-chloro-2-isocyanato-N-methylaniline?
The canonical SMILES for 5-chloro-2-isocyanato-N-methylaniline is CNc1cc(Cl)ccc1N=C=O.
What is the InChIKey of 5-chloro-2-isocyanato-N-methylaniline?
The InChIKey is GYGYPICDCYDVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c1-10-8-4-6(9)2-3-7(8)11-5-12/h2-4,10H,1H3.
What are the key properties of 5-chloro-2-isocyanato-N-methylaniline?
5-chloro-2-isocyanato-N-methylaniline has a molecular weight of 182.61 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-isocyanato-N-methylaniline is sourced from PubChem (CID 169354877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).