pyrrolo[3,4-h][2]benzazepine-9,10-diamine

C12H10N4 — CID 172544117

IUPACpyrrolo[3,4-h][2]benzazepine-9,10-diamine
SMILESNc1ccncc2cc3cncc3c(N)c12
InChIInChI=1S/C12H10N4/c13-10-1-2-15-5-8-3-7-4-16-6-9(7)12(14)11(8)10/h1-6H,13-14H2
InChIKeyYFDUELVMTPHRDN-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.95
Rot. Bonds

About pyrrolo[3,4-h][2]benzazepine-9,10-diamine

pyrrolo[3,4-h][2]benzazepine-9,10-diamine (PubChem CID 172544117) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is pyrrolo[3,4-h][2]benzazepine-9,10-diamine.

Molecular Properties

Compound Namepyrrolo[3,4-h][2]benzazepine-9,10-diamine
PubChem CID172544117
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Namepyrrolo[3,4-h][2]benzazepine-9,10-diamine
SMILESNc1ccncc2cc3cncc3c(N)c12
InChIInChI=1S/C12H10N4/c13-10-1-2-15-5-8-3-7-4-16-6-9(7)12(14)11(8)10/h1-6H,13-14H2
InChIKeyYFDUELVMTPHRDN-UHFFFAOYSA-N
XLogP1.95
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[3,4-h][2]benzazepine-9,10-diamine?
The IUPAC name of pyrrolo[3,4-h][2]benzazepine-9,10-diamine (CID 172544117) is pyrrolo[3,4-h][2]benzazepine-9,10-diamine.
What is the SMILES notation for pyrrolo[3,4-h][2]benzazepine-9,10-diamine?
The canonical SMILES for pyrrolo[3,4-h][2]benzazepine-9,10-diamine is Nc1ccncc2cc3cncc3c(N)c12.
What is the InChIKey of pyrrolo[3,4-h][2]benzazepine-9,10-diamine?
The InChIKey is YFDUELVMTPHRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4/c13-10-1-2-15-5-8-3-7-4-16-6-9(7)12(14)11(8)10/h1-6H,13-14H2.
What are the key properties of pyrrolo[3,4-h][2]benzazepine-9,10-diamine?
pyrrolo[3,4-h][2]benzazepine-9,10-diamine has a molecular weight of 210.24 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[3,4-h][2]benzazepine-9,10-diamine is sourced from PubChem (CID 172544117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).