N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine

C18H12N4O2 — CID 6007493

IUPACN-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N\NC2=Nc3cccc4cccc2c34)cc1
InChIInChI=1S/C18H12N4O2/c23-22(24)14-9-7-12(8-10-14)11-19-21-18-15-5-1-3-13-4-2-6-16(20-18)17(13)15/h1-11H,(H,20,21)/b19-11-
InChIKeyPNAPHVXYMUUNQS-ODLFYWEKSA-N
MW316.32 g/mol
LogP3.76
Rot. Bonds3

About N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine

N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine (PubChem CID 6007493) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine
PubChem CID6007493
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC NameN-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine
SMILESO=[N+]([O-])c1ccc(/C=N\NC2=Nc3cccc4cccc2c34)cc1
InChIInChI=1S/C18H12N4O2/c23-22(24)14-9-7-12(8-10-14)11-19-21-18-15-5-1-3-13-4-2-6-16(20-18)17(13)15/h1-11H,(H,20,21)/b19-11-
InChIKeyPNAPHVXYMUUNQS-ODLFYWEKSA-N
XLogP3.76
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine?
The IUPAC name of N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine (CID 6007493) is N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine.
What is the SMILES notation for N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine?
The canonical SMILES for N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine is O=[N+]([O-])c1ccc(/C=N\NC2=Nc3cccc4cccc2c34)cc1.
What is the InChIKey of N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine?
The InChIKey is PNAPHVXYMUUNQS-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H12N4O2/c23-22(24)14-9-7-12(8-10-14)11-19-21-18-15-5-1-3-13-4-2-6-16(20-18)17(13)15/h1-11H,(H,20,21)/b19-11-.
What are the key properties of N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine?
N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine has a molecular weight of 316.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-nitrophenyl)methylideneamino]benzo[cd]indol-2-amine is sourced from PubChem (CID 6007493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).