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

C24H16N4O8 — CID 19122000

IUPAC[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16N4O8/c25-12-18-23(14-4-3-5-15(10-14)27(30)31)17-9-8-16(11-21(17)36-24(18)26)35-22(29)13-34-20-7-2-1-6-19(20)28(32)33/h1-11,23H,13,26H2
InChIKeyKLFYARRSFARQMZ-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.71
Rot. Bonds7

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

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19122000) has the molecular formula C24H16N4O8 and a molecular weight of 488.41 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
PubChem CID19122000
Molecular FormulaC24H16N4O8
Molecular Weight488.41 g/mol
Exact Mass488.10
IUPAC Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16N4O8/c25-12-18-23(14-4-3-5-15(10-14)27(30)31)17-9-8-16(11-21(17)36-24(18)26)35-22(29)13-34-20-7-2-1-6-19(20)28(32)33/h1-11,23H,13,26H2
InChIKeyKLFYARRSFARQMZ-UHFFFAOYSA-N
XLogP3.71
TPSA180.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19121123
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19121996
[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-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122058
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122479
[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-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[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-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19122000) is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is KLFYARRSFARQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O8/c25-12-18-23(14-4-3-5-15(10-14)27(30)31)17-9-8-16(11-21(17)36-24(18)26)35-22(29)13-34-20-7-2-1-6-19(20)28(32)33/h1-11,23H,13,26H2.
What are the key properties of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 488.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19122000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).