methyl N-amino-N-(3,4-dichlorophenyl)carbamate

C8H8Cl2N2O2 — CID 12789931

IUPACmethyl N-amino-N-(3,4-dichlorophenyl)carbamate
SMILESCOC(=O)N(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H8Cl2N2O2/c1-14-8(13)12(11)5-2-3-6(9)7(10)4-5/h2-4H,11H2,1H3
InChIKeyMJZJRFUIWPNREP-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.44
Rot. Bonds1

About methyl N-amino-N-(3,4-dichlorophenyl)carbamate

methyl N-amino-N-(3,4-dichlorophenyl)carbamate (PubChem CID 12789931) has the molecular formula C8H8Cl2N2O2 and a molecular weight of 235.07 g/mol. Its IUPAC name is methyl N-amino-N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Namemethyl N-amino-N-(3,4-dichlorophenyl)carbamate
PubChem CID12789931
Molecular FormulaC8H8Cl2N2O2
Molecular Weight235.07 g/mol
Exact Mass234.00
IUPAC Namemethyl N-amino-N-(3,4-dichlorophenyl)carbamate
SMILESCOC(=O)N(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H8Cl2N2O2/c1-14-8(13)12(11)5-2-3-6(9)7(10)4-5/h2-4H,11H2,1H3
InChIKeyMJZJRFUIWPNREP-UHFFFAOYSA-N
XLogP2.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-amino-N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of methyl N-amino-N-(3,4-dichlorophenyl)carbamate (CID 12789931) is methyl N-amino-N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for methyl N-amino-N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for methyl N-amino-N-(3,4-dichlorophenyl)carbamate is COC(=O)N(N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-amino-N-(3,4-dichlorophenyl)carbamate?
The InChIKey is MJZJRFUIWPNREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2/c1-14-8(13)12(11)5-2-3-6(9)7(10)4-5/h2-4H,11H2,1H3.
What are the key properties of methyl N-amino-N-(3,4-dichlorophenyl)carbamate?
methyl N-amino-N-(3,4-dichlorophenyl)carbamate has a molecular weight of 235.07 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-amino-N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 12789931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).