N-(2,2-dichloroethyl)-N-methylnitrous amide

C3H6Cl2N2O — CID 162512703

IUPACN-(2,2-dichloroethyl)-N-methylnitrous amide
SMILESCN(CC(Cl)Cl)N=O
InChIInChI=1S/C3H6Cl2N2O/c1-7(6-8)2-3(4)5/h3H,2H2,1H3
InChIKeyUIBNBNMKTAKVDC-UHFFFAOYSA-N
MW157.00 g/mol
LogP1.40
Rot. Bonds3

About N-(2,2-dichloroethyl)-N-methylnitrous amide

N-(2,2-dichloroethyl)-N-methylnitrous amide (PubChem CID 162512703) has the molecular formula C3H6Cl2N2O and a molecular weight of 157.00 g/mol. Its IUPAC name is N-(2,2-dichloroethyl)-N-methylnitrous amide.

Molecular Properties

Compound NameN-(2,2-dichloroethyl)-N-methylnitrous amide
PubChem CID162512703
Molecular FormulaC3H6Cl2N2O
Molecular Weight157.00 g/mol
Exact Mass155.99
IUPAC NameN-(2,2-dichloroethyl)-N-methylnitrous amide
SMILESCN(CC(Cl)Cl)N=O
InChIInChI=1S/C3H6Cl2N2O/c1-7(6-8)2-3(4)5/h3H,2H2,1H3
InChIKeyUIBNBNMKTAKVDC-UHFFFAOYSA-N
XLogP1.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-[methyl(nitroso)amino]ethyl]nitrous amide
CID 25806
N-(1,2-13C2)ethyl-N-(113C)methylnitrous amide
CID 171380411
N-[2-hydroxy-2-(3-methylphenyl)ethyl]-N-methylnitrous amide
CID 46929630
N-(3-hydroxybutyl)-N-methylnitrous amide
CID 145274513
1,3-bis(2,2-dichloroethyl)-1-nitrosourea
CID 87170843
N-(3-aminopropyl)-N-methylnitrous amide
CID 169444802
N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
CID 11037551
N-[2-(3-fluorophenyl)-2-methoxyethyl]-N-methylnitrous amide
CID 46929735
N-(aminomethyl)-N-[2-[methyl(nitroso)amino]ethyl]nitrous amide
CID 126705131
N-benzyl-N-methylnitrous amide
CID 13643
chloroform;N,N-dimethylmethanamine
CID 19983331
1-[2,2-dichloroethyl(methyl)amino]ethanol;methyl hydrogen sulfate
CID 175588944

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dichloroethyl)-N-methylnitrous amide?
The IUPAC name of N-(2,2-dichloroethyl)-N-methylnitrous amide (CID 162512703) is N-(2,2-dichloroethyl)-N-methylnitrous amide.
What is the SMILES notation for N-(2,2-dichloroethyl)-N-methylnitrous amide?
The canonical SMILES for N-(2,2-dichloroethyl)-N-methylnitrous amide is CN(CC(Cl)Cl)N=O.
What is the InChIKey of N-(2,2-dichloroethyl)-N-methylnitrous amide?
The InChIKey is UIBNBNMKTAKVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2N2O/c1-7(6-8)2-3(4)5/h3H,2H2,1H3.
What are the key properties of N-(2,2-dichloroethyl)-N-methylnitrous amide?
N-(2,2-dichloroethyl)-N-methylnitrous amide has a molecular weight of 157.00 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dichloroethyl)-N-methylnitrous amide is sourced from PubChem (CID 162512703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).