4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile

C22H17N5O3 — CID 25265802

IUPAC4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O3/c1-13-7-16(12-24)8-14(2)22(13)30-21-10-19(18(25)9-20(21)27(28)29)26-17-5-3-15(11-23)4-6-17/h3-10,26H,25H2,1-2H3
InChIKeyDNZGOQMIRFGZKL-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.07
Rot. Bonds5

About 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile

4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile (PubChem CID 25265802) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile
PubChem CID25265802
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O3/c1-13-7-16(12-24)8-14(2)22(13)30-21-10-19(18(25)9-20(21)27(28)29)26-17-5-3-15(11-23)4-6-17/h3-10,26H,25H2,1-2H3
InChIKeyDNZGOQMIRFGZKL-UHFFFAOYSA-N
XLogP5.07
TPSA138.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile (CID 25265802) is 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is DNZGOQMIRFGZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-13-7-16(12-24)8-14(2)22(13)30-21-10-19(18(25)9-20(21)27(28)29)26-17-5-3-15(11-23)4-6-17/h3-10,26H,25H2,1-2H3.
What are the key properties of 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile?
4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 399.41 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(4-cyanoanilino)-2-nitrophenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 25265802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).