[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

C22H15N3O7 — CID 19122479

IUPAC[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1ccco1
InChIInChI=1S/C22H15N3O7/c23-11-15-21(18-6-3-9-29-18)14-8-7-13(10-19(14)32-22(15)24)31-20(26)12-30-17-5-2-1-4-16(17)25(27)28/h1-10,21H,12,24H2
InChIKeyBZGWDKNDANIENE-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.39
Rot. Bonds6

About [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19122479) has the molecular formula C22H15N3O7 and a molecular weight of 433.38 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
PubChem CID19122479
Molecular FormulaC22H15N3O7
Molecular Weight433.38 g/mol
Exact Mass433.09
IUPAC Name[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1ccco1
InChIInChI=1S/C22H15N3O7/c23-11-15-21(18-6-3-9-29-18)14-8-7-13(10-19(14)32-22(15)24)31-20(26)12-30-17-5-2-1-4-16(17)25(27)28/h1-10,21H,12,24H2
InChIKeyBZGWDKNDANIENE-UHFFFAOYSA-N
XLogP3.39
TPSA150.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19121123
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19123438
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19125595
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19126235
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19122513
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19127194
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19122507
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19122479) is [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1ccco1.
What is the InChIKey of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is BZGWDKNDANIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O7/c23-11-15-21(18-6-3-9-29-18)14-8-7-13(10-19(14)32-22(15)24)31-20(26)12-30-17-5-2-1-4-16(17)25(27)28/h1-10,21H,12,24H2.
What are the key properties of [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 433.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19122479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).