2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate

C22H15N2O3- — CID 6967825

IUPAC2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIInChI=1S/C22H16N2O3/c25-20-11-9-14(24(26)27)12-18(20)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-10-19(21)23-22/h1-2,4-5,8-12,25H,3,6-7H2/p-1
InChIKeyAEYYPDZVPRHNLC-UHFFFAOYSA-M
MW355.37 g/mol
LogP4.53
Rot. Bonds2

About 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate

2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate (PubChem CID 6967825) has the molecular formula C22H15N2O3- and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate.

Molecular Properties

Compound Name2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate
PubChem CID6967825
Molecular FormulaC22H15N2O3-
Molecular Weight355.37 g/mol
Exact Mass355.11
IUPAC Name2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate
SMILESO=[N+]([O-])c1ccc([O-])c(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIInChI=1S/C22H16N2O3/c25-20-11-9-14(24(26)27)12-18(20)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-10-19(21)23-22/h1-2,4-5,8-12,25H,3,6-7H2/p-1
InChIKeyAEYYPDZVPRHNLC-UHFFFAOYSA-M
XLogP4.53
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.53
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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ethyl 5-(4-nitrophenyl)-2,4-dihydro-1H-naphtho[1,2-f][2,7]naphthyridine-3-carboxylate
CID 44614223
9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 102408042
5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530230
2-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535495
3-(2,4-dichlorophenyl)-1-(4-nitrophenyl)benzo[f]quinoline
CID 44613757
12-[(E)-2-(3-nitrophenyl)ethenyl]benzo[a]acridine
CID 6526683
2-nitrophenanthridine
CID 15065495
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
[2-(3-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 46928614
5-(4-methoxy-3-nitrophenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
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Frequently Asked Questions

What is the IUPAC name of 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate?
The IUPAC name of 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate (CID 6967825) is 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate.
What is the SMILES notation for 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate?
The canonical SMILES for 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate is O=[N+]([O-])c1ccc([O-])c(-c2nc3ccc4ccccc4c3c3c2CCC3)c1.
What is the InChIKey of 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate?
The InChIKey is AEYYPDZVPRHNLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16N2O3/c25-20-11-9-14(24(26)27)12-18(20)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-10-19(21)23-22/h1-2,4-5,8-12,25H,3,6-7H2/p-1.
What are the key properties of 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate?
2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate has a molecular weight of 355.37 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate is sourced from PubChem (CID 6967825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).