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

C20H11ClN2O3 — CID 155549870

IUPAC2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O3/c21-20-17(11-22)18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20/h1-10,18H
InChIKeyVJVVANSJMRJZQO-UHFFFAOYSA-N
MW362.77 g/mol
LogP5.25
Rot. Bonds2

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

2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155549870) has the molecular formula C20H11ClN2O3 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155549870
Molecular FormulaC20H11ClN2O3
Molecular Weight362.77 g/mol
Exact Mass362.05
IUPAC Name2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O3/c21-20-17(11-22)18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20/h1-10,18H
InChIKeyVJVVANSJMRJZQO-UHFFFAOYSA-N
XLogP5.25
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.77
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155549870) is 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(Cl)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is VJVVANSJMRJZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O3/c21-20-17(11-22)18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20/h1-10,18H.
What are the key properties of 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 362.77 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155549870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).