1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole

C16H20N5O4P — CID 135133610

IUPAC1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
SMILESCc1cn(-c2cc(C(C)OP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H20N5O4P/c1-12-10-18(11-17-12)16-9-14(3-4-15(16)21(22)23)13(2)25-26(24,19-5-6-19)20-7-8-20/h3-4,9-11,13H,5-8H2,1-2H3
InChIKeyPBQSYHYFFUMYGP-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.91
Rot. Bonds7

About 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole

1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole (PubChem CID 135133610) has the molecular formula C16H20N5O4P and a molecular weight of 377.34 g/mol. Its IUPAC name is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole.

Molecular Properties

Compound Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
PubChem CID135133610
Molecular FormulaC16H20N5O4P
Molecular Weight377.34 g/mol
Exact Mass377.13
IUPAC Name1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole
SMILESCc1cn(-c2cc(C(C)OP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H20N5O4P/c1-12-10-18(11-17-12)16-9-14(3-4-15(16)21(22)23)13(2)25-26(24,19-5-6-19)20-7-8-20/h3-4,9-11,13H,5-8H2,1-2H3
InChIKeyPBQSYHYFFUMYGP-UHFFFAOYSA-N
XLogP2.91
TPSA93.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole?
The IUPAC name of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole (CID 135133610) is 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole.
What is the SMILES notation for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole?
The canonical SMILES for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole is Cc1cn(-c2cc(C(C)OP(=O)(N3CC3)N3CC3)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole?
The InChIKey is PBQSYHYFFUMYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N5O4P/c1-12-10-18(11-17-12)16-9-14(3-4-15(16)21(22)23)13(2)25-26(24,19-5-6-19)20-7-8-20/h3-4,9-11,13H,5-8H2,1-2H3.
What are the key properties of 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole?
1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole has a molecular weight of 377.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-4-methylimidazole is sourced from PubChem (CID 135133610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).