13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

C19H18N6O4 — CID 135952943

IUPAC13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c1-10-3-4-11(7-13(10)25(26)27)17-22-18(20)23-19-21-12-8-15-16(9-14(12)24(17)19)29-6-2-5-28-15/h3-4,7-9,17H,2,5-6H2,1H3,(H3,20,21,22,23)
InChIKeyJKHXEOBBOYZJQQ-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.70
Rot. Bonds2

About 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine

13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (PubChem CID 135952943) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.

Molecular Properties

Compound Name13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
PubChem CID135952943
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
SMILESCc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c1-10-3-4-11(7-13(10)25(26)27)17-22-18(20)23-19-21-12-8-15-16(9-14(12)24(17)19)29-6-2-5-28-15/h3-4,7-9,17H,2,5-6H2,1H3,(H3,20,21,22,23)
InChIKeyJKHXEOBBOYZJQQ-UHFFFAOYSA-N
XLogP2.70
TPSA129.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The IUPAC name of 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine (CID 135952943) is 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine.
What is the SMILES notation for 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The canonical SMILES for 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is Cc1ccc(C2N=C(N)Nc3nc4cc5c(cc4n32)OCCCO5)cc1[N+](=O)[O-].
What is the InChIKey of 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
The InChIKey is JKHXEOBBOYZJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-10-3-4-11(7-13(10)25(26)27)17-22-18(20)23-19-21-12-8-15-16(9-14(12)24(17)19)29-6-2-5-28-15/h3-4,7-9,17H,2,5-6H2,1H3,(H3,20,21,22,23).
What are the key properties of 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine?
13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine has a molecular weight of 394.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine is sourced from PubChem (CID 135952943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).