N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine

C11H14Cl2N3O4P — CID 10428186

IUPACN,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
SMILESO=[N+]([O-])c1ccc2c(c1)NP(=O)(N(CCCl)CCCl)OC2
InChIInChI=1S/C11H14Cl2N3O4P/c12-3-5-15(6-4-13)21(19)14-11-7-10(16(17)18)2-1-9(11)8-20-21/h1-2,7H,3-6,8H2,(H,14,19)
InChIKeyVSIHRFPBBCZTCY-UHFFFAOYSA-N
MW354.13 g/mol
LogP3.42
Rot. Bonds6

About N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine

N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine (PubChem CID 10428186) has the molecular formula C11H14Cl2N3O4P and a molecular weight of 354.13 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
PubChem CID10428186
Molecular FormulaC11H14Cl2N3O4P
Molecular Weight354.13 g/mol
Exact Mass353.01
IUPAC NameN,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine
SMILESO=[N+]([O-])c1ccc2c(c1)NP(=O)(N(CCCl)CCCl)OC2
InChIInChI=1S/C11H14Cl2N3O4P/c12-3-5-15(6-4-13)21(19)14-11-7-10(16(17)18)2-1-9(11)8-20-21/h1-2,7H,3-6,8H2,(H,14,19)
InChIKeyVSIHRFPBBCZTCY-UHFFFAOYSA-N
XLogP3.42
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
The IUPAC name of N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine (CID 10428186) is N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
The canonical SMILES for N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine is O=[N+]([O-])c1ccc2c(c1)NP(=O)(N(CCCl)CCCl)OC2.
What is the InChIKey of N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
The InChIKey is VSIHRFPBBCZTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N3O4P/c12-3-5-15(6-4-13)21(19)14-11-7-10(16(17)18)2-1-9(11)8-20-21/h1-2,7H,3-6,8H2,(H,14,19).
What are the key properties of N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine?
N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine has a molecular weight of 354.13 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-7-nitro-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-amine is sourced from PubChem (CID 10428186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).