2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile

C20H12ClN3O3 — CID 155566880

IUPAC2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClN3O3/c21-17-9-15-18(11-4-3-5-12(8-11)24(25)26)16(10-22)20(23)27-19(15)14-7-2-1-6-13(14)17/h1-9,18H,23H2
InChIKeySTGUYDBOODQBDF-UHFFFAOYSA-N
MW377.79 g/mol
LogP4.62
Rot. Bonds2

About 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155566880) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155566880
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClN3O3/c21-17-9-15-18(11-4-3-5-12(8-11)24(25)26)16(10-22)20(23)27-19(15)14-7-2-1-6-13(14)17/h1-9,18H,23H2
InChIKeySTGUYDBOODQBDF-UHFFFAOYSA-N
XLogP4.62
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 54.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155566880) is 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(cc(Cl)c3ccccc23)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is STGUYDBOODQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-17-9-15-18(11-4-3-5-12(8-11)24(25)26)16(10-22)20(23)27-19(15)14-7-2-1-6-13(14)17/h1-9,18H,23H2.
What are the key properties of 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 377.79 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155566880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).