1-bromophenanthridine;hydrate

C13H10BrNO — CID 175162345

IUPAC1-bromophenanthridine;hydrate
SMILESBrc1cccc2ncc3ccccc3c12.O
InChIInChI=1S/C13H8BrN.H2O/c14-11-6-3-7-12-13(11)10-5-2-1-4-9(10)8-15-12;/h1-8H;1H2
InChIKeyKBSUHFBYEMAZTE-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.33
Rot. Bonds

About 1-bromophenanthridine;hydrate

1-bromophenanthridine;hydrate (PubChem CID 175162345) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is 1-bromophenanthridine;hydrate.

Molecular Properties

Compound Name1-bromophenanthridine;hydrate
PubChem CID175162345
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name1-bromophenanthridine;hydrate
SMILESBrc1cccc2ncc3ccccc3c12.O
InChIInChI=1S/C13H8BrN.H2O/c14-11-6-3-7-12-13(11)10-5-2-1-4-9(10)8-15-12;/h1-8H;1H2
InChIKeyKBSUHFBYEMAZTE-UHFFFAOYSA-N
XLogP3.33
TPSA44.39 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

phenanthridine-1-thiol
CID 135666738
1-(2-bromoethyl)phenanthridine
CID 67188154
phenanthridine
CID 9189
2-phenanthridin-1-ylacetic acid
CID 141175956
1-phenanthridin-6-ylphenanthridine
CID 174646632
phenanthridine;platinum(2+)
CID 23616726
1-(2,2,2-trifluoroethylselanyl)phenanthridine
CID 155664091
phenanthridin-1-yl perchlorate
CID 88809375
1,2-difluorophenanthridine
CID 175109006
1-(5-methyl-2-pyridinyl)phenanthridine
CID 118552189
diphenanthridin-1-yl (Z)-but-2-enedioate
CID 175422022
3-bromo-4-fluoroquinoline
CID 130056268

Frequently Asked Questions

What is the IUPAC name of 1-bromophenanthridine;hydrate?
The IUPAC name of 1-bromophenanthridine;hydrate (CID 175162345) is 1-bromophenanthridine;hydrate.
What is the SMILES notation for 1-bromophenanthridine;hydrate?
The canonical SMILES for 1-bromophenanthridine;hydrate is Brc1cccc2ncc3ccccc3c12.O.
What is the InChIKey of 1-bromophenanthridine;hydrate?
The InChIKey is KBSUHFBYEMAZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN.H2O/c14-11-6-3-7-12-13(11)10-5-2-1-4-9(10)8-15-12;/h1-8H;1H2.
What are the key properties of 1-bromophenanthridine;hydrate?
1-bromophenanthridine;hydrate has a molecular weight of 276.13 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromophenanthridine;hydrate is sourced from PubChem (CID 175162345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).