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

C24H16BrN3O6 — CID 19121996

IUPAC[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16BrN3O6/c25-15-4-6-17(7-5-15)32-13-22(29)33-18-8-9-19-21(11-18)34-24(27)20(12-26)23(19)14-2-1-3-16(10-14)28(30)31/h1-11,23H,13,27H2
InChIKeyICAPZVAXBSSRSH-UHFFFAOYSA-N
MW522.31 g/mol
LogP4.56
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 19121996) has the molecular formula C24H16BrN3O6 and a molecular weight of 522.31 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
PubChem CID19121996
Molecular FormulaC24H16BrN3O6
Molecular Weight522.31 g/mol
Exact Mass521.02
IUPAC Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16BrN3O6/c25-15-4-6-17(7-5-15)32-13-22(29)33-18-8-9-19-21(11-18)34-24(27)20(12-26)23(19)14-2-1-3-16(10-14)28(30)31/h1-11,23H,13,27H2
InChIKeyICAPZVAXBSSRSH-UHFFFAOYSA-N
XLogP4.56
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[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-(3-chlorophenoxy)acetate
CID 19122058
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19126870
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19122698
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 19121996) is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is ICAPZVAXBSSRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O6/c25-15-4-6-17(7-5-15)32-13-22(29)33-18-8-9-19-21(11-18)34-24(27)20(12-26)23(19)14-2-1-3-16(10-14)28(30)31/h1-11,23H,13,27H2.
What are the key properties of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 522.31 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 19121996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).