2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

C25H22N2O4 — CID 2848424

IUPAC2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N3CC1CC=CC21
InChIInChI=1S/C25H22N2O4/c28-25(29)16-11-21-18-7-2-5-15(18)13-26-23(14-4-1-6-17(10-14)27(30)31)20-9-3-8-19(20)22(12-16)24(21)26/h1-4,6-8,10-12,15,18-20,23H,5,9,13H2,(H,28,29)
InChIKeyIXGVBQGFTCJTJG-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.19
Rot. Bonds3

About 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid

2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid (PubChem CID 2848424) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
PubChem CID2848424
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N3CC1CC=CC21
InChIInChI=1S/C25H22N2O4/c28-25(29)16-11-21-18-7-2-5-15(18)13-26-23(14-4-1-6-17(10-14)27(30)31)20-9-3-8-19(20)22(12-16)24(21)26/h1-4,6-8,10-12,15,18-20,23H,5,9,13H2,(H,28,29)
InChIKeyIXGVBQGFTCJTJG-UHFFFAOYSA-N
XLogP5.19
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid (CID 2848424) is 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid is O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1cccc([N+](=O)[O-])c1)N3CC1CC=CC21.
What is the InChIKey of 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
The InChIKey is IXGVBQGFTCJTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-25(29)16-11-21-18-7-2-5-15(18)13-26-23(14-4-1-6-17(10-14)27(30)31)20-9-3-8-19(20)22(12-16)24(21)26/h1-4,6-8,10-12,15,18-20,23H,5,9,13H2,(H,28,29).
What are the key properties of 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid?
2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylic acid is sourced from PubChem (CID 2848424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).