(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine

C11H15Cl2N2O2P — CID 98533244

IUPAC(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
SMILESO=[P@@]1(N(CCCl)CCCl)Nc2ccccc2CO1
InChIInChI=1S/C11H15Cl2N2O2P/c12-5-7-15(8-6-13)18(16)14-11-4-2-1-3-10(11)9-17-18/h1-4H,5-9H2,(H,14,16)/t18-/m0/s1
InChIKeyFHVAFBICUPKYQB-SFHVURJKSA-N
MW309.13 g/mol
LogP3.52
Rot. Bonds5

About (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine

(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine (PubChem CID 98533244) has the molecular formula C11H15Cl2N2O2P and a molecular weight of 309.13 g/mol. Its IUPAC name is (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine.

Molecular Properties

Compound Name(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
PubChem CID98533244
Molecular FormulaC11H15Cl2N2O2P
Molecular Weight309.13 g/mol
Exact Mass308.02
IUPAC Name(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
SMILESO=[P@@]1(N(CCCl)CCCl)Nc2ccccc2CO1
InChIInChI=1S/C11H15Cl2N2O2P/c12-5-7-15(8-6-13)18(16)14-11-4-2-1-3-10(11)9-17-18/h1-4H,5-9H2,(H,14,16)/t18-/m0/s1
InChIKeyFHVAFBICUPKYQB-SFHVURJKSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine with MolForge

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Related Compounds

N-[amino-[(2-nitrophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10618216
7-Nitro-2-[bis(2-chloroethyl)amino]-3,1,2-benzoxazaphosphorinane-2-oxide
CID 10428186
2-Hydroxy-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 90710618
N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinin-2-amine
CID 317287
N-[Bis(2-chloroethyl)amino-phenylmethoxy-phosphoryl]aniline
CID 416007
2-Tert-butyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 57915613
N-[amino-[(4-azidophenyl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 59248863
2-Ethyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 89069733
2-Methyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 118052364
(2R)-2-methyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 118136458
2-Methoxy-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 132076211
2-Methylsulfanyl-1,4-dihydro-3,1,2lambda5-benzoxazaphosphinine 2-oxide
CID 163481194

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
The IUPAC name of (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine (CID 98533244) is (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine.
What is the SMILES notation for (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
The canonical SMILES for (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine is O=[P@@]1(N(CCCl)CCCl)Nc2ccccc2CO1.
What is the InChIKey of (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
The InChIKey is FHVAFBICUPKYQB-SFHVURJKSA-N. The full InChI is InChI=1S/C11H15Cl2N2O2P/c12-5-7-15(8-6-13)18(16)14-11-4-2-1-3-10(11)9-17-18/h1-4H,5-9H2,(H,14,16)/t18-/m0/s1.
What are the key properties of (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
(2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine has a molecular weight of 309.13 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-bis(2-chloroethyl)-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine is sourced from PubChem (CID 98533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).