[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

C23H12Cl3N3O5 — CID 19124058

IUPAC[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H12Cl3N3O5/c24-16-7-4-11(29(31)32)8-14(16)23(30)33-12-5-6-13-19(9-12)34-22(28)15(10-27)20(13)21-17(25)2-1-3-18(21)26/h1-9,20H,28H2
InChIKeyUANNEEPOJUQJJS-UHFFFAOYSA-N
MW516.72 g/mol
LogP5.99
Rot. Bonds4

About [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (PubChem CID 19124058) has the molecular formula C23H12Cl3N3O5 and a molecular weight of 516.72 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
PubChem CID19124058
Molecular FormulaC23H12Cl3N3O5
Molecular Weight516.72 g/mol
Exact Mass514.98
IUPAC Name[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C23H12Cl3N3O5/c24-16-7-4-11(29(31)32)8-14(16)23(30)33-12-5-6-13-19(9-12)34-22(28)15(10-27)20(13)21-17(25)2-1-3-18(21)26/h1-9,20H,28H2
InChIKeyUANNEEPOJUQJJS-UHFFFAOYSA-N
XLogP5.99
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-methylsulfanylphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19124458
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19125418
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19126376
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-nitrobenzenesulfonate
CID 166597324
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19127255
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19121474
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
CID 129365843
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19122112
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19120713

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (CID 19124058) is [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2C1c1c(Cl)cccc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is UANNEEPOJUQJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl3N3O5/c24-16-7-4-11(29(31)32)8-14(16)23(30)33-12-5-6-13-19(9-12)34-22(28)15(10-27)20(13)21-17(25)2-1-3-18(21)26/h1-9,20H,28H2.
What are the key properties of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 516.72 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 19124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).