N-(hydroxymethyl)carbamoyl chloride;hydrate

C2H6ClNO3 — CID 173432235

IUPACN-(hydroxymethyl)carbamoyl chloride;hydrate
SMILESO.O=C(Cl)NCO
InChIInChI=1S/C2H4ClNO2.H2O/c3-2(6)4-1-5;/h5H,1H2,(H,4,6);1H2
InChIKeyGGQMTUPDFBGOIO-UHFFFAOYSA-N
MW127.53 g/mol
LogP-0.94
Rot. Bonds1

About N-(hydroxymethyl)carbamoyl chloride;hydrate

N-(hydroxymethyl)carbamoyl chloride;hydrate (PubChem CID 173432235) has the molecular formula C2H6ClNO3 and a molecular weight of 127.53 g/mol. Its IUPAC name is N-(hydroxymethyl)carbamoyl chloride;hydrate.

Molecular Properties

Compound NameN-(hydroxymethyl)carbamoyl chloride;hydrate
PubChem CID173432235
Molecular FormulaC2H6ClNO3
Molecular Weight127.53 g/mol
Exact Mass127.00
IUPAC NameN-(hydroxymethyl)carbamoyl chloride;hydrate
SMILESO.O=C(Cl)NCO
InChIInChI=1S/C2H4ClNO2.H2O/c3-2(6)4-1-5;/h5H,1H2,(H,4,6);1H2
InChIKeyGGQMTUPDFBGOIO-UHFFFAOYSA-N
XLogP-0.94
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.53
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(hydroxymethyl)urea;hydrate
CID 139703272
2,2-dichloro-N-(hydroxymethyl)acetamide
CID 12832764
CID 58589580
CID 58589580
N-butylcarbamoyl chloride
CID 14251115
ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride
CID 142013369
2,3-dihydroxy-N,N'-bis(hydroxymethyl)butanediamide
CID 5088002
N-[2-(dimethylamino)ethyl]carbamoyl chloride
CID 87387045
(hydroxymethylcarbamoylamino)methylphosphanium chloride
CID 157403401
N-nonylcarbamoyl chloride
CID 89287231
bis(1,3-bis(hydroxymethyl)urea);hydroxymethylurea;methane
CID 158808417
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
(hydroxymethylamino)carbamic acid
CID 151690264

Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)carbamoyl chloride;hydrate?
The IUPAC name of N-(hydroxymethyl)carbamoyl chloride;hydrate (CID 173432235) is N-(hydroxymethyl)carbamoyl chloride;hydrate.
What is the SMILES notation for N-(hydroxymethyl)carbamoyl chloride;hydrate?
The canonical SMILES for N-(hydroxymethyl)carbamoyl chloride;hydrate is O.O=C(Cl)NCO.
What is the InChIKey of N-(hydroxymethyl)carbamoyl chloride;hydrate?
The InChIKey is GGQMTUPDFBGOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4ClNO2.H2O/c3-2(6)4-1-5;/h5H,1H2,(H,4,6);1H2.
What are the key properties of N-(hydroxymethyl)carbamoyl chloride;hydrate?
N-(hydroxymethyl)carbamoyl chloride;hydrate has a molecular weight of 127.53 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)carbamoyl chloride;hydrate is sourced from PubChem (CID 173432235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).