N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine

C26H22N4O3 — CID 56678758

IUPACN,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc([N+](=O)[O-])cc4)cc-3oc2c1
InChIInChI=1S/C26H22N4O3/c1-3-29(4-2)19-13-14-22-24(15-19)33-25-16-23(20-7-5-6-8-21(20)26(25)28-22)27-17-9-11-18(12-10-17)30(31)32/h5-16H,3-4H2,1-2H3/b27-23+
InChIKeyXAMQOFQOOJZBST-SLEBQGDGSA-N
MW438.49 g/mol
LogP6.07
Rot. Bonds5

About N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine

N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine (PubChem CID 56678758) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine
PubChem CID56678758
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc([N+](=O)[O-])cc4)cc-3oc2c1
InChIInChI=1S/C26H22N4O3/c1-3-29(4-2)19-13-14-22-24(15-19)33-25-16-23(20-7-5-6-8-21(20)26(25)28-22)27-17-9-11-18(12-10-17)30(31)32/h5-16H,3-4H2,1-2H3/b27-23+
InChIKeyXAMQOFQOOJZBST-SLEBQGDGSA-N
XLogP6.07
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine?
The IUPAC name of N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine (CID 56678758) is N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine.
What is the SMILES notation for N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine?
The canonical SMILES for N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc([N+](=O)[O-])cc4)cc-3oc2c1.
What is the InChIKey of N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine?
The InChIKey is XAMQOFQOOJZBST-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-3-29(4-2)19-13-14-22-24(15-19)33-25-16-23(20-7-5-6-8-21(20)26(25)28-22)27-17-9-11-18(12-10-17)30(31)32/h5-16H,3-4H2,1-2H3/b27-23+.
What are the key properties of N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine?
N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine has a molecular weight of 438.49 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(4-nitrophenyl)iminobenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 56678758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).