3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

C20H13N3O3 — CID 3115885

IUPAC3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O3/c21-11-16-18(13-5-3-6-14(10-13)23(24)25)19-15-7-2-1-4-12(15)8-9-17(19)26-20(16)22/h1-10,18H,22H2
InChIKeyPYIXQVYMJDILFL-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.97
Rot. Bonds2

About 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 3115885) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID3115885
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O3/c21-11-16-18(13-5-3-6-14(10-13)23(24)25)19-15-7-2-1-4-12(15)8-9-17(19)26-20(16)22/h1-10,18H,22H2
InChIKeyPYIXQVYMJDILFL-UHFFFAOYSA-N
XLogP3.97
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 3115885) is 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is PYIXQVYMJDILFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-11-16-18(13-5-3-6-14(10-13)23(24)25)19-15-7-2-1-4-12(15)8-9-17(19)26-20(16)22/h1-10,18H,22H2.
What are the key properties of 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 343.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 3115885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).