3,8-dibromopyren-1-amine

C16H9Br2N — CID 142716796

IUPAC3,8-dibromopyren-1-amine
SMILESNc1cc(Br)c2ccc3ccc(Br)c4ccc1c2c34
InChIInChI=1S/C16H9Br2N/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H,19H2
InChIKeyMMZQIVVUBBPKCQ-UHFFFAOYSA-N
MW375.06 g/mol
LogP5.69
Rot. Bonds

About 3,8-dibromopyren-1-amine

3,8-dibromopyren-1-amine (PubChem CID 142716796) has the molecular formula C16H9Br2N and a molecular weight of 375.06 g/mol. Its IUPAC name is 3,8-dibromopyren-1-amine.

Molecular Properties

Compound Name3,8-dibromopyren-1-amine
PubChem CID142716796
Molecular FormulaC16H9Br2N
Molecular Weight375.06 g/mol
Exact Mass372.91
IUPAC Name3,8-dibromopyren-1-amine
SMILESNc1cc(Br)c2ccc3ccc(Br)c4ccc1c2c34
InChIInChI=1S/C16H9Br2N/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H,19H2
InChIKeyMMZQIVVUBBPKCQ-UHFFFAOYSA-N
XLogP5.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.06
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,8-dibromopyrene
CID 158350573
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
3-bromobenzo[e]pyrene
CID 12727091
1,8-dibromo-4-chloropyrene
CID 162349674
5-(6-amino-2-bromonaphthalen-1-yl)oxy-6-bromonaphthalen-2-amine
CID 171416456
4-bromopyrene
CID 3014036
3-bromo-1,6-diphenylpyrene
CID 86668275
pyren-1-amine
CID 15352
1-N-pyren-1-ylpyrene-1,4-diamine
CID 91280609
3-bromo-1,6-bis(4-fluorophenyl)pyrene
CID 86643023
1-bromo-8-(4-chlorophenyl)pyrene
CID 87625817
hexahelicene-3,14-diamine
CID 102491196

Frequently Asked Questions

What is the IUPAC name of 3,8-dibromopyren-1-amine?
The IUPAC name of 3,8-dibromopyren-1-amine (CID 142716796) is 3,8-dibromopyren-1-amine.
What is the SMILES notation for 3,8-dibromopyren-1-amine?
The canonical SMILES for 3,8-dibromopyren-1-amine is Nc1cc(Br)c2ccc3ccc(Br)c4ccc1c2c34.
What is the InChIKey of 3,8-dibromopyren-1-amine?
The InChIKey is MMZQIVVUBBPKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2N/c17-12-6-2-8-1-3-10-13(18)7-14(19)11-5-4-9(12)15(8)16(10)11/h1-7H,19H2.
What are the key properties of 3,8-dibromopyren-1-amine?
3,8-dibromopyren-1-amine has a molecular weight of 375.06 g/mol, XLogP of 5.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromopyren-1-amine is sourced from PubChem (CID 142716796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).