2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile

C17H11N3O3 — CID 53486539

IUPAC2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccco2)c([N+](=O)[O-])c1N
InChIInChI=1S/C17H11N3O3/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2
InChIKeyNDCJUPSZTIMWMB-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.98
Rot. Bonds3

About 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile

2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile (PubChem CID 53486539) has the molecular formula C17H11N3O3 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile
PubChem CID53486539
Molecular FormulaC17H11N3O3
Molecular Weight305.29 g/mol
Exact Mass305.08
IUPAC Name2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccco2)c([N+](=O)[O-])c1N
InChIInChI=1S/C17H11N3O3/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2
InChIKeyNDCJUPSZTIMWMB-UHFFFAOYSA-N
XLogP3.98
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile?
The IUPAC name of 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile (CID 53486539) is 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile.
What is the SMILES notation for 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile?
The canonical SMILES for 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccco2)c([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile?
The InChIKey is NDCJUPSZTIMWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3/c18-10-14-12(11-5-2-1-3-6-11)9-13(15-7-4-8-23-15)17(16(14)19)20(21)22/h1-9H,19H2.
What are the key properties of 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile?
2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile has a molecular weight of 305.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(furan-2-yl)-3-nitro-6-phenylbenzonitrile is sourced from PubChem (CID 53486539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).