benzene-1,4-diamine;1-nitrotetracene

C24H19N3O2 — CID 157077126

IUPACbenzene-1,4-diamine;1-nitrotetracene
SMILESNc1ccc(N)cc1.O=[N+]([O-])c1cccc2cc3cc4ccccc4cc3cc12
InChIInChI=1S/C18H11NO2.C6H8N2/c20-19(21)18-7-3-6-14-10-15-8-12-4-1-2-5-13(12)9-16(15)11-17(14)18;7-5-1-2-6(8)4-3-5/h1-11H;1-4H,7-8H2
InChIKeyADCGBRQOXVWIEN-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.91
Rot. Bonds1

About benzene-1,4-diamine;1-nitrotetracene

benzene-1,4-diamine;1-nitrotetracene (PubChem CID 157077126) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is benzene-1,4-diamine;1-nitrotetracene.

Molecular Properties

Compound Namebenzene-1,4-diamine;1-nitrotetracene
PubChem CID157077126
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Namebenzene-1,4-diamine;1-nitrotetracene
SMILESNc1ccc(N)cc1.O=[N+]([O-])c1cccc2cc3cc4ccccc4cc3cc12
InChIInChI=1S/C18H11NO2.C6H8N2/c20-19(21)18-7-3-6-14-10-15-8-12-4-1-2-5-13(12)9-16(15)11-17(14)18;7-5-1-2-6(8)4-3-5/h1-11H;1-4H,7-8H2
InChIKeyADCGBRQOXVWIEN-UHFFFAOYSA-N
XLogP5.91
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

naphthalene-1,4-dione;1-nitroanthracene
CID 174918001
2,3-dinitrohexacene
CID 101108857
1-nitronaphthalene;hydrate
CID 174470741
5-nitroisoquinolin-3-amine
CID 174817453
formonitrile;1-nitronaphthalene
CID 174387830
9-[2-(5-nitronaphthalen-1-yl)ethynyl]anthracene
CID 132574578
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
4-anthracen-1-ylaniline
CID 18974595
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
methane;1-nitroanthracen-9-ol
CID 21197329
3-bromo-1-nitronaphthalene
CID 826291
2,3-bis[(4-nitronaphthalen-1-yl)oxy]anthracene
CID 170552339

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine;1-nitrotetracene?
The IUPAC name of benzene-1,4-diamine;1-nitrotetracene (CID 157077126) is benzene-1,4-diamine;1-nitrotetracene.
What is the SMILES notation for benzene-1,4-diamine;1-nitrotetracene?
The canonical SMILES for benzene-1,4-diamine;1-nitrotetracene is Nc1ccc(N)cc1.O=[N+]([O-])c1cccc2cc3cc4ccccc4cc3cc12.
What is the InChIKey of benzene-1,4-diamine;1-nitrotetracene?
The InChIKey is ADCGBRQOXVWIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2.C6H8N2/c20-19(21)18-7-3-6-14-10-15-8-12-4-1-2-5-13(12)9-16(15)11-17(14)18;7-5-1-2-6(8)4-3-5/h1-11H;1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine;1-nitrotetracene?
benzene-1,4-diamine;1-nitrotetracene has a molecular weight of 381.44 g/mol, XLogP of 5.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine;1-nitrotetracene is sourced from PubChem (CID 157077126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).