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

C20H13N3O3 — CID 3114320

IUPAC2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O3/c21-11-17-18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)22/h1-10,18H,22H2
InChIKeyKLHQWXOILCCTOX-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.97
Rot. Bonds2

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

2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 3114320) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID3114320
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC Name2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O3/c21-11-17-18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)22/h1-10,18H,22H2
InChIKeyKLHQWXOILCCTOX-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 3114320) is 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is KLHQWXOILCCTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c21-11-17-18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)22/h1-10,18H,22H2.
What are the key properties of 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-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 2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 3114320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).