3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one

C17H12N4O5 — CID 175857835

IUPAC3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H12N4O5/c22-17-11(9-10-3-1-2-4-14(10)25-17)7-8-18-12-5-6-13(21(23)24)16-15(12)19-26-20-16/h1-6,9,18H,7-8H2
InChIKeyBVWIZGMFCGXLGF-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.89
Rot. Bonds5

About 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one

3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one (PubChem CID 175857835) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one
PubChem CID175857835
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC Name3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H12N4O5/c22-17-11(9-10-3-1-2-4-14(10)25-17)7-8-18-12-5-6-13(21(23)24)16-15(12)19-26-20-16/h1-6,9,18H,7-8H2
InChIKeyBVWIZGMFCGXLGF-UHFFFAOYSA-N
XLogP2.89
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,1,3-benzoxadiazol-7-amine
CID 104973311
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
3-[3-(2-benzylanilino)propyl]chromen-2-one
CID 50941618
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115715813
(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
CID 10497965

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one?
The IUPAC name of 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one (CID 175857835) is 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one is O=c1oc2ccccc2cc1CCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one?
The InChIKey is BVWIZGMFCGXLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5/c22-17-11(9-10-3-1-2-4-14(10)25-17)7-8-18-12-5-6-13(21(23)24)16-15(12)19-26-20-16/h1-6,9,18H,7-8H2.
What are the key properties of 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one?
3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one has a molecular weight of 352.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one is sourced from PubChem (CID 175857835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).