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

C19H18N2O4 — CID 2859445

IUPAC10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESO=C(O)C1C2CC=CC2c2cc([N+](=O)[O-])cc3c2N1CC1CC=CC31
InChIInChI=1S/C19H18N2O4/c22-19(23)18-14-6-2-5-13(14)16-8-11(21(24)25)7-15-12-4-1-3-10(12)9-20(18)17(15)16/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
InChIKeyHXHDAYQUOCEHKQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.20
Rot. Bonds2

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

10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (PubChem CID 2859445) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.

Molecular Properties

Compound Name10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
PubChem CID2859445
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
SMILESO=C(O)C1C2CC=CC2c2cc([N+](=O)[O-])cc3c2N1CC1CC=CC31
InChIInChI=1S/C19H18N2O4/c22-19(23)18-14-6-2-5-13(14)16-8-11(21(24)25)7-15-12-4-1-3-10(12)9-20(18)17(15)16/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
InChIKeyHXHDAYQUOCEHKQ-UHFFFAOYSA-N
XLogP3.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.20
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 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The IUPAC name of 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (CID 2859445) is 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.
What is the SMILES notation for 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The canonical SMILES for 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is O=C(O)C1C2CC=CC2c2cc([N+](=O)[O-])cc3c2N1CC1CC=CC31.
What is the InChIKey of 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
The InChIKey is HXHDAYQUOCEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c22-19(23)18-14-6-2-5-13(14)16-8-11(21(24)25)7-15-12-4-1-3-10(12)9-20(18)17(15)16/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23).
What are the key properties of 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?
10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitro-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is sourced from PubChem (CID 2859445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).