5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine

C26H21ClN4O3 — CID 56672031

IUPAC5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc([N+](=O)[O-])cc4Cl)cc-3oc2c1
InChIInChI=1S/C26H21ClN4O3/c1-3-30(4-2)16-9-12-22-24(14-16)34-25-15-23(18-7-5-6-8-19(18)26(25)29-22)28-21-11-10-17(31(32)33)13-20(21)27/h5-15H,3-4H2,1-2H3/b28-23+
InChIKeyAWQCPVVEJRJMFG-WEMUOSSPSA-N
MW472.93 g/mol
LogP6.73
Rot. Bonds5

About 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine

5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine (PubChem CID 56672031) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
PubChem CID56672031
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine
SMILESCCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc([N+](=O)[O-])cc4Cl)cc-3oc2c1
InChIInChI=1S/C26H21ClN4O3/c1-3-30(4-2)16-9-12-22-24(14-16)34-25-15-23(18-7-5-6-8-19(18)26(25)29-22)28-21-11-10-17(31(32)33)13-20(21)27/h5-15H,3-4H2,1-2H3/b28-23+
InChIKeyAWQCPVVEJRJMFG-WEMUOSSPSA-N
XLogP6.73
TPSA84.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 56.73
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 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine (CID 56672031) is 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine is CCN(CC)c1ccc2nc3c4ccccc4/c(=N/c4ccc([N+](=O)[O-])cc4Cl)cc-3oc2c1.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
The InChIKey is AWQCPVVEJRJMFG-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-3-30(4-2)16-9-12-22-24(14-16)34-25-15-23(18-7-5-6-8-19(18)26(25)29-22)28-21-11-10-17(31(32)33)13-20(21)27/h5-15H,3-4H2,1-2H3/b28-23+.
What are the key properties of 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine?
5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine has a molecular weight of 472.93 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)imino-N,N-diethylbenzo[a]phenoxazin-9-amine is sourced from PubChem (CID 56672031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).