N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine

C8H10ClN2O3PS — CID 54037339

IUPACN-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine
SMILESCN(C)P(=S)(Cl)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10ClN2O3PS/c1-10(2)15(9,16)14-8-5-3-4-7(6-8)11(12)13/h3-6H,1-2H3
InChIKeyLJWPUHONHOGZTP-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.00
Rot. Bonds4

About N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine

N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine (PubChem CID 54037339) has the molecular formula C8H10ClN2O3PS and a molecular weight of 280.67 g/mol. Its IUPAC name is N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine
PubChem CID54037339
Molecular FormulaC8H10ClN2O3PS
Molecular Weight280.67 g/mol
Exact Mass279.98
IUPAC NameN-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine
SMILESCN(C)P(=S)(Cl)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H10ClN2O3PS/c1-10(2)15(9,16)14-8-5-3-4-7(6-8)11(12)13/h3-6H,1-2H3
InChIKeyLJWPUHONHOGZTP-UHFFFAOYSA-N
XLogP3.00
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
CID 57106776
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
diethyl (3-nitrophenyl) phosphate
CID 521179
O-(3-nitrophenyl) carbamothioate
CID 56992342
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
2-chloro-2-(3-nitrophenoxy)acetic acid
CID 87465859
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
4-(3-nitrophenoxy)butan-2-one
CID 60693072

Frequently Asked Questions

What is the IUPAC name of N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine?
The IUPAC name of N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine (CID 54037339) is N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine.
What is the SMILES notation for N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine?
The canonical SMILES for N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine is CN(C)P(=S)(Cl)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine?
The InChIKey is LJWPUHONHOGZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN2O3PS/c1-10(2)15(9,16)14-8-5-3-4-7(6-8)11(12)13/h3-6H,1-2H3.
What are the key properties of N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine?
N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine has a molecular weight of 280.67 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine is sourced from PubChem (CID 54037339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).