4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile

C16H9N3O4 — CID 135057804

IUPAC4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2oc3ccc([N+](=O)[O-])cc3c2N)cc1
InChIInChI=1S/C16H9N3O4/c17-8-9-1-3-10(4-2-9)15(20)16-14(18)12-7-11(19(21)22)5-6-13(12)23-16/h1-7H,18H2
InChIKeySTAURHDQLHLHBD-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.03
Rot. Bonds3

About 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile

4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile (PubChem CID 135057804) has the molecular formula C16H9N3O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
PubChem CID135057804
Molecular FormulaC16H9N3O4
Molecular Weight307.27 g/mol
Exact Mass307.06
IUPAC Name4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2oc3ccc([N+](=O)[O-])cc3c2N)cc1
InChIInChI=1S/C16H9N3O4/c17-8-9-1-3-10(4-2-9)15(20)16-14(18)12-7-11(19(21)22)5-6-13(12)23-16/h1-7H,18H2
InChIKeySTAURHDQLHLHBD-UHFFFAOYSA-N
XLogP3.03
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone
CID 3361709
4-amino-3,6-dinitrochromen-2-one
CID 4118754
4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)benzonitrile
CID 60711298
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-methylphenyl)ethynyl]phenyl]methanone
CID 155927268
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[2-(4-propylphenyl)ethynyl]phenyl]methanone
CID 155927390
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
8-cyanodibenzofuran-2-carboxamide
CID 69260878
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
4-(4-nitrobenzoyl)benzenediazonium
CID 18435097
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile?
The IUPAC name of 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile (CID 135057804) is 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile is N#Cc1ccc(C(=O)c2oc3ccc([N+](=O)[O-])cc3c2N)cc1.
What is the InChIKey of 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile?
The InChIKey is STAURHDQLHLHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c17-8-9-1-3-10(4-2-9)15(20)16-14(18)12-7-11(19(21)22)5-6-13(12)23-16/h1-7H,18H2.
What are the key properties of 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile?
4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile has a molecular weight of 307.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile is sourced from PubChem (CID 135057804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).