3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile

C21H15N3O2 — CID 14143889

IUPAC3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile
SMILESN#Cc1c(N)c([N+](=O)[O-])c(-c2ccccc2)c2c1-c1ccccc1CC2
InChIInChI=1S/C21H15N3O2/c22-12-17-19-15-9-5-4-6-13(15)10-11-16(19)18(14-7-2-1-3-8-14)21(20(17)23)24(25)26/h1-9H,10-11,23H2
InChIKeyWMBKBLOYBVPMEF-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.48
Rot. Bonds2

About 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile

3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile (PubChem CID 14143889) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile
PubChem CID14143889
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile
SMILESN#Cc1c(N)c([N+](=O)[O-])c(-c2ccccc2)c2c1-c1ccccc1CC2
InChIInChI=1S/C21H15N3O2/c22-12-17-19-15-9-5-4-6-13(15)10-11-16(19)18(14-7-2-1-3-8-14)21(20(17)23)24(25)26/h1-9H,10-11,23H2
InChIKeyWMBKBLOYBVPMEF-UHFFFAOYSA-N
XLogP4.48
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile?
The IUPAC name of 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile (CID 14143889) is 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile.
What is the SMILES notation for 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile?
The canonical SMILES for 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile is N#Cc1c(N)c([N+](=O)[O-])c(-c2ccccc2)c2c1-c1ccccc1CC2.
What is the InChIKey of 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile?
The InChIKey is WMBKBLOYBVPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c22-12-17-19-15-9-5-4-6-13(15)10-11-16(19)18(14-7-2-1-3-8-14)21(20(17)23)24(25)26/h1-9H,10-11,23H2.
What are the key properties of 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile?
3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile is sourced from PubChem (CID 14143889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).