N-(2-chloroethyl)-methylphosphonamidic acid

C3H9ClNO2P — CID 58265802

IUPACN-(2-chloroethyl)-methylphosphonamidic acid
SMILESCP(=O)(O)NCCCl
InChIInChI=1S/C3H9ClNO2P/c1-8(6,7)5-3-2-4/h2-3H2,1H3,(H2,5,6,7)
InChIKeyIAMOPBKYOGXKTD-UHFFFAOYSA-N
MW157.54 g/mol
LogP0.63
Rot. Bonds3

About N-(2-chloroethyl)-methylphosphonamidic acid

N-(2-chloroethyl)-methylphosphonamidic acid (PubChem CID 58265802) has the molecular formula C3H9ClNO2P and a molecular weight of 157.54 g/mol. Its IUPAC name is N-(2-chloroethyl)-methylphosphonamidic acid.

Molecular Properties

Compound NameN-(2-chloroethyl)-methylphosphonamidic acid
PubChem CID58265802
Molecular FormulaC3H9ClNO2P
Molecular Weight157.54 g/mol
Exact Mass157.01
IUPAC NameN-(2-chloroethyl)-methylphosphonamidic acid
SMILESCP(=O)(O)NCCCl
InChIInChI=1S/C3H9ClNO2P/c1-8(6,7)5-3-2-4/h2-3H2,1H3,(H2,5,6,7)
InChIKeyIAMOPBKYOGXKTD-UHFFFAOYSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.54
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(aminomethyl)-methylphosphonamidic acid
CID 122549198
2-chloro-N-diethoxyphosphorylethanamine
CID 11127656
2-chloro-N-[(2-chloroethylamino)-(2-methylsulfonylethoxy)phosphoryl]ethanamine
CID 11336374
1-chloroicosane;phosphoric acid
CID 174813023
2-chloroethyl-N-methylphosphonamidic acid;hydrochloride
CID 88819662
bis(2-chloroethylamino)phosphoryloxymethyl 2,2-dimethylpropanoate
CID 72551281
fluoro-[[fluoro(methyl)phosphoryl]methyl]phosphinic acid
CID 21041038
bis(propylamino)phosphinic acid
CID 59603177
2-chloro-N-[ethoxy(propylsulfanyl)phosphoryl]ethanamine
CID 88818040
dichloromethane;methane;phosphoric acid
CID 174721529
2-hydroxyethyl-dimethyl-phosphonooxyazanium
CID 178069820
2-chloroethanamine;ethylphosphonic acid
CID 87993583

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-methylphosphonamidic acid?
The IUPAC name of N-(2-chloroethyl)-methylphosphonamidic acid (CID 58265802) is N-(2-chloroethyl)-methylphosphonamidic acid.
What is the SMILES notation for N-(2-chloroethyl)-methylphosphonamidic acid?
The canonical SMILES for N-(2-chloroethyl)-methylphosphonamidic acid is CP(=O)(O)NCCCl.
What is the InChIKey of N-(2-chloroethyl)-methylphosphonamidic acid?
The InChIKey is IAMOPBKYOGXKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9ClNO2P/c1-8(6,7)5-3-2-4/h2-3H2,1H3,(H2,5,6,7).
What are the key properties of N-(2-chloroethyl)-methylphosphonamidic acid?
N-(2-chloroethyl)-methylphosphonamidic acid has a molecular weight of 157.54 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-methylphosphonamidic acid is sourced from PubChem (CID 58265802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).