1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine

C19H17N3O2 — CID 15175235

IUPAC1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine
SMILESO=[N+]([O-])c1c(/C=C/N2CCCC2)ccc2ncc3ccccc3c12
InChIInChI=1S/C19H17N3O2/c23-22(24)19-14(9-12-21-10-3-4-11-21)7-8-17-18(19)16-6-2-1-5-15(16)13-20-17/h1-2,5-9,12-13H,3-4,10-11H2/b12-9+
InChIKeyKLBRQVYFWKCIMB-FMIVXFBMSA-N
MW319.36 g/mol
LogP4.36
Rot. Bonds3

About 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine

1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine (PubChem CID 15175235) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine.

Molecular Properties

Compound Name1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine
PubChem CID15175235
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine
SMILESO=[N+]([O-])c1c(/C=C/N2CCCC2)ccc2ncc3ccccc3c12
InChIInChI=1S/C19H17N3O2/c23-22(24)19-14(9-12-21-10-3-4-11-21)7-8-17-18(19)16-6-2-1-5-15(16)13-20-17/h1-2,5-9,12-13H,3-4,10-11H2/b12-9+
InChIKeyKLBRQVYFWKCIMB-FMIVXFBMSA-N
XLogP4.36
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.36
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine?
The IUPAC name of 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine (CID 15175235) is 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine.
What is the SMILES notation for 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine?
The canonical SMILES for 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine is O=[N+]([O-])c1c(/C=C/N2CCCC2)ccc2ncc3ccccc3c12.
What is the InChIKey of 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine?
The InChIKey is KLBRQVYFWKCIMB-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-22(24)19-14(9-12-21-10-3-4-11-21)7-8-17-18(19)16-6-2-1-5-15(16)13-20-17/h1-2,5-9,12-13H,3-4,10-11H2/b12-9+.
What are the key properties of 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine?
1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine has a molecular weight of 319.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[(E)-2-pyrrolidin-1-ylethenyl]phenanthridine is sourced from PubChem (CID 15175235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).