1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide

C13H20Cl2N5O4P — CID 76794085

IUPAC1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCn1c([N+](=O)[O-])cnc1C=CCOP1(=O)N(CCCl)CCN1CCCl
InChIInChI=1S/C13H20Cl2N5O4P/c1-17-12(16-11-13(17)20(21)22)3-2-10-24-25(23)18(6-4-14)8-9-19(25)7-5-15/h2-3,11H,4-10H2,1H3
InChIKeyNPONPMGNFYTISS-UHFFFAOYSA-N
MW412.21 g/mol
LogP2.56
Rot. Bonds9

About 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide

1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 76794085) has the molecular formula C13H20Cl2N5O4P and a molecular weight of 412.21 g/mol. Its IUPAC name is 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID76794085
Molecular FormulaC13H20Cl2N5O4P
Molecular Weight412.21 g/mol
Exact Mass411.06
IUPAC Name1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCn1c([N+](=O)[O-])cnc1C=CCOP1(=O)N(CCCl)CCN1CCCl
InChIInChI=1S/C13H20Cl2N5O4P/c1-17-12(16-11-13(17)20(21)22)3-2-10-24-25(23)18(6-4-14)8-9-19(25)7-5-15/h2-3,11H,4-10H2,1H3
InChIKeyNPONPMGNFYTISS-UHFFFAOYSA-N
XLogP2.56
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide (CID 76794085) is 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide is Cn1c([N+](=O)[O-])cnc1C=CCOP1(=O)N(CCCl)CCN1CCCl.
What is the InChIKey of 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is NPONPMGNFYTISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N5O4P/c1-17-12(16-11-13(17)20(21)22)3-2-10-24-25(23)18(6-4-14)8-9-19(25)7-5-15/h2-3,11H,4-10H2,1H3.
What are the key properties of 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide?
1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 412.21 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 76794085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).