4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one

C20H21BrN4O2 — CID 159957961

IUPAC4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one
SMILESN.NCc1cc(=O)[nH]c2ccccc12.O=c1cc(CBr)c2ccccc2[nH]1
InChIInChI=1S/C10H8BrNO.C10H10N2O.H3N/c2*11-6-7-5-10(13)12-9-4-2-1-3-8(7)9;/h1-5H,6H2,(H,12,13);1-5H,6,11H2,(H,12,13);1H3
InChIKeyMVORHOGOVCCGCU-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.57
Rot. Bonds2

About 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one

4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one (PubChem CID 159957961) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one
PubChem CID159957961
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one
SMILESN.NCc1cc(=O)[nH]c2ccccc12.O=c1cc(CBr)c2ccccc2[nH]1
InChIInChI=1S/C10H8BrNO.C10H10N2O.H3N/c2*11-6-7-5-10(13)12-9-4-2-1-3-8(7)9;/h1-5H,6H2,(H,12,13);1-5H,6,11H2,(H,12,13);1H3
InChIKeyMVORHOGOVCCGCU-UHFFFAOYSA-N
XLogP3.57
TPSA126.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one (CID 159957961) is 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one is N.NCc1cc(=O)[nH]c2ccccc12.O=c1cc(CBr)c2ccccc2[nH]1.
What is the InChIKey of 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one?
The InChIKey is MVORHOGOVCCGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO.C10H10N2O.H3N/c2*11-6-7-5-10(13)12-9-4-2-1-3-8(7)9;/h1-5H,6H2,(H,12,13);1-5H,6,11H2,(H,12,13);1H3.
What are the key properties of 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one?
4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one has a molecular weight of 429.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1H-quinolin-2-one;azane;4-(bromomethyl)-1H-quinolin-2-one is sourced from PubChem (CID 159957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).