4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid

C19H18N4O4 — CID 157049184

IUPAC4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4/c24-19(25)14-5-6-16(17(11-14)23(26)27)21-20-15-9-12-3-1-7-22-8-2-4-13(10-15)18(12)22/h5-6,9-11H,1-4,7-8H2,(H,24,25)/b21-20+
InChIKeyCJGIHSJMPKKOOJ-QZQOTICOSA-N
MW366.38 g/mol
LogP4.41
Rot. Bonds4

About 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid

4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid (PubChem CID 157049184) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
PubChem CID157049184
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4/c24-19(25)14-5-6-16(17(11-14)23(26)27)21-20-15-9-12-3-1-7-22-8-2-4-13(10-15)18(12)22/h5-6,9-11H,1-4,7-8H2,(H,24,25)/b21-20+
InChIKeyCJGIHSJMPKKOOJ-QZQOTICOSA-N
XLogP4.41
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
CID 599155
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
(Z)-3-[(4-carboxy-2-nitrophenyl)diazenyl]-4-oxopent-2-en-2-olate
CID 135696460
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
CID 116993414
4-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(hydroxy)methyl]benzoic acid
CID 10358831
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]-(6-propan-2-yloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)diazene
CID 118508447
N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]-2,4-dinitroaniline
CID 91744356

Frequently Asked Questions

What is the IUPAC name of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid (CID 157049184) is 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid is O=C(O)c1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid?
The InChIKey is CJGIHSJMPKKOOJ-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-19(25)14-5-6-16(17(11-14)23(26)27)21-20-15-9-12-3-1-7-22-8-2-4-13(10-15)18(12)22/h5-6,9-11H,1-4,7-8H2,(H,24,25)/b21-20+.
What are the key properties of 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid?
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid has a molecular weight of 366.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-3-nitrobenzoic acid is sourced from PubChem (CID 157049184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).