1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine

C9H10Cl2N2O — CID 88839912

IUPAC1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
SMILESCNC.O=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NO.C2H7N/c8-6-2-1-5(10-4-11)3-7(6)9;1-3-2/h1-3H;3H,1-2H3
InChIKeyFKWICINTIPOMRY-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.80
Rot. Bonds1

About 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine

1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine (PubChem CID 88839912) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine.

Molecular Properties

Compound Name1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
PubChem CID88839912
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
SMILESCNC.O=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2NO.C2H7N/c8-6-2-1-5(10-4-11)3-7(6)9;1-3-2/h1-3H;3H,1-2H3
InChIKeyFKWICINTIPOMRY-UHFFFAOYSA-N
XLogP2.80
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.80
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

3,4-Dichlorophenyl isocyanate
CID 7607
Monomethyldiuron
CID 19113
N-(3,4-dichlorophenyl)guanidine
CID 3613700
3,4-Dichlorophenylbiguanide
CID 151947
N'-(3,4-dichlorophenyl)-N,N-dimethylmethanimidamide
CID 300952
3,4-Dichloro-N-methylaniline
CID 2800931
3',4'-Dichloroformanilide
CID 79612
1-(3,4-Dichlorophenyl)-3-propylurea
CID 268080
1-(3,4-Dichlorophenyl)biguanide hydrochloride
CID 2730261
N-butyl-N'-(3,4-dichlorophenyl)urea
CID 4694080
1-Chloro-N'-(3,4-dichlorophenyl)-N,N-dimethylformamidine
CID 22370
Guanidine, N'-(3,4-dichlorophenyl)-N,N-dimethyl-
CID 26155

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine?
The IUPAC name of 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine (CID 88839912) is 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine.
What is the SMILES notation for 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine?
The canonical SMILES for 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine is CNC.O=C=Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine?
The InChIKey is FKWICINTIPOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NO.C2H7N/c8-6-2-1-5(10-4-11)3-7(6)9;1-3-2/h1-3H;3H,1-2H3.
What are the key properties of 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine?
1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine has a molecular weight of 233.10 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine is sourced from PubChem (CID 88839912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).