N-(diaminomethylidene)carbamoyl chloride;methyl acetate

C5H10ClN3O3 — CID 174612836

IUPACN-(diaminomethylidene)carbamoyl chloride;methyl acetate
SMILESCOC(C)=O.NC(N)=NC(=O)Cl
InChIInChI=1S/C3H6O2.C2H4ClN3O/c1-3(4)5-2;3-1(7)6-2(4)5/h1-2H3;(H4,4,5,6,7)
InChIKeyRRWGGMHXAFDYRE-UHFFFAOYSA-N
MW195.61 g/mol
LogP-0.20
Rot. Bonds

About N-(diaminomethylidene)carbamoyl chloride;methyl acetate

N-(diaminomethylidene)carbamoyl chloride;methyl acetate (PubChem CID 174612836) has the molecular formula C5H10ClN3O3 and a molecular weight of 195.61 g/mol. Its IUPAC name is N-(diaminomethylidene)carbamoyl chloride;methyl acetate.

Molecular Properties

Compound NameN-(diaminomethylidene)carbamoyl chloride;methyl acetate
PubChem CID174612836
Molecular FormulaC5H10ClN3O3
Molecular Weight195.61 g/mol
Exact Mass195.04
IUPAC NameN-(diaminomethylidene)carbamoyl chloride;methyl acetate
SMILESCOC(C)=O.NC(N)=NC(=O)Cl
InChIInChI=1S/C3H6O2.C2H4ClN3O/c1-3(4)5-2;3-1(7)6-2(4)5/h1-2H3;(H4,4,5,6,7)
InChIKeyRRWGGMHXAFDYRE-UHFFFAOYSA-N
XLogP-0.20
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl acetate;ruthenium
CID 160799101
methyl acetate;titanium
CID 87665287
methane;methyl acetate
CID 162094565
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
CID 159985177
CID 159985177
methyl acetate;nitrous acid
CID 174825102
N-[amino(chloro)methylidene]carbamoyl chloride
CID 154045247
2-chloropropane;methyl acetate
CID 157293612
deuteride;methyl acetate;hydrate
CID 160772266

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)carbamoyl chloride;methyl acetate?
The IUPAC name of N-(diaminomethylidene)carbamoyl chloride;methyl acetate (CID 174612836) is N-(diaminomethylidene)carbamoyl chloride;methyl acetate.
What is the SMILES notation for N-(diaminomethylidene)carbamoyl chloride;methyl acetate?
The canonical SMILES for N-(diaminomethylidene)carbamoyl chloride;methyl acetate is COC(C)=O.NC(N)=NC(=O)Cl.
What is the InChIKey of N-(diaminomethylidene)carbamoyl chloride;methyl acetate?
The InChIKey is RRWGGMHXAFDYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H4ClN3O/c1-3(4)5-2;3-1(7)6-2(4)5/h1-2H3;(H4,4,5,6,7).
What are the key properties of N-(diaminomethylidene)carbamoyl chloride;methyl acetate?
N-(diaminomethylidene)carbamoyl chloride;methyl acetate has a molecular weight of 195.61 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)carbamoyl chloride;methyl acetate is sourced from PubChem (CID 174612836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).